 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl_noPCM.com
 Output=ala_SS_Cis_Neu_CuCl_noPCM.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-26693.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     26695.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                23-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) Opt=(m
 odredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jul 23 14:34:47 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------------
 Alanine_SS_Cis_Neu_CuCl_noPCM
 -----------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.74432   0.02831  -1.54476 
 C                    -2.96609   0.54486  -0.33301 
 H                    -3.16617  -0.71424  -2.08723 
 H                    -3.97243   0.85156  -2.21487 
 H                    -4.68799  -0.4224   -1.25679 
 N                    -1.69379   1.12066  -0.75108 
 H                    -1.3416    1.81918  -0.10924 
 H                    -1.78656   1.55937  -1.65231 
 C                    -2.6701   -0.61601   0.60577 
 H                    -3.57783   1.27076   0.20342 
 O                    -3.67232  -1.16994   1.24021 
 H                    -4.51386  -0.73563   1.09471 
 O                    -1.5548   -1.0554    0.74745 
 H                     1.59574   1.05579   1.04599 
 C                     2.5633    1.1909    0.57161 
 N                     1.55836   0.603    -1.60901 
 H                     2.68864   2.23625   0.30503 
 H                     1.32273   1.58262  -1.60903 
 O                     1.39498  -1.56906  -0.08419 
 C                     2.65906   0.33429  -0.69479 
 H                     3.34643   0.9307    1.27654 
 C                     2.50965  -1.10892  -0.27734 
 H                     1.81994   0.36125  -2.55412 
 O                     3.54649  -1.84544  -0.02111 
 H                     3.63209   0.4884   -1.16271 
 H                     4.38048  -1.40825  -0.20433 
 Cu                    0.12966  -0.07376  -0.07699 
 Cl                    0.80145   1.41623   1.33262 
 
 Add virtual bond connecting atoms Cu27       and O13        Dist= 4.00D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          14           1           1          12           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           0           0           1           1           1           2           1           1           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          14           1           1          16          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250  15.9949146  12.0000000
 NucSpn=           0           1           0           1           0           2           1           1           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   8.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          12           1          16           1           1          63          35
 AtmWgt=   1.0078250  12.0000000   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           1           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   6.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Fri Jul 23 14:34:48 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.53           calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0862         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0857         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0847         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.4578         calculate D2E/DX2 analytically  !
 ! R6    R(2,9)                  1.522          calculate D2E/DX2 analytically  !
 ! R7    R(2,10)                 1.0904         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.0119         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.0066         calculate D2E/DX2 analytically  !
 ! R10   R(9,11)                 1.3091         calculate D2E/DX2 analytically  !
 ! R11   R(9,13)                 1.2071         calculate D2E/DX2 analytically  !
 ! R12   R(11,12)                0.9581         calculate D2E/DX2 analytically  !
 ! R13   R(13,27)                2.1168         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.086          calculate D2E/DX2 analytically  !
 ! R15   R(14,28)                0.9181         calculate D2E/DX2 analytically  !
 ! R16   R(15,17)                1.0861         calculate D2E/DX2 analytically  !
 ! R17   R(15,20)                1.5319         calculate D2E/DX2 analytically  !
 ! R18   R(15,21)                1.0853         calculate D2E/DX2 analytically  !
 ! R19   R(15,28)                1.9324         calculate D2E/DX2 analytically  !
 ! R20   R(16,18)                1.0076         calculate D2E/DX2 analytically  !
 ! R21   R(16,20)                1.4559         calculate D2E/DX2 analytically  !
 ! R22   R(16,23)                1.01           calculate D2E/DX2 analytically  !
 ! R23   R(19,22)                1.2213         calculate D2E/DX2 analytically  !
 ! R24   R(19,27)                1.9588         calculate D2E/DX2 analytically  !
 ! R25   R(20,22)                1.5098         calculate D2E/DX2 analytically  !
 ! R26   R(20,25)                1.0906         calculate D2E/DX2 analytically  !
 ! R27   R(22,24)                1.2974         calculate D2E/DX2 analytically  !
 ! R28   R(24,26)                0.9593         calculate D2E/DX2 analytically  !
 ! R29   R(27,28)                2.1583         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.8299         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.8584         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.872          calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.7799         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.155          calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.2255         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              110.4967         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,9)              109.2644         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,10)             109.2098         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,9)              107.9644         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,10)             111.5794         calculate D2E/DX2 analytically  !
 ! A12   A(9,2,10)             108.2665         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              113.2357         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              110.3942         calculate D2E/DX2 analytically  !
 ! A15   A(7,6,8)              107.4045         calculate D2E/DX2 analytically  !
 ! A16   A(2,9,11)             118.2138         calculate D2E/DX2 analytically  !
 ! A17   A(2,9,13)             121.9866         calculate D2E/DX2 analytically  !
 ! A18   A(11,9,13)            119.7658         calculate D2E/DX2 analytically  !
 ! A19   A(9,11,12)            114.0183         calculate D2E/DX2 analytically  !
 ! A20   A(9,13,27)            121.382          calculate D2E/DX2 analytically  !
 ! A21   A(14,15,17)           109.2549         calculate D2E/DX2 analytically  !
 ! A22   A(14,15,20)           110.3172         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,21)           109.2278         calculate D2E/DX2 analytically  !
 ! A24   A(17,15,20)           109.1527         calculate D2E/DX2 analytically  !
 ! A25   A(17,15,21)           107.8733         calculate D2E/DX2 analytically  !
 ! A26   A(17,15,28)            95.1432         calculate D2E/DX2 analytically  !
 ! A27   A(20,15,21)           110.9639         calculate D2E/DX2 analytically  !
 ! A28   A(20,15,28)           116.6005         calculate D2E/DX2 analytically  !
 ! A29   A(21,15,28)           115.4713         calculate D2E/DX2 analytically  !
 ! A30   A(18,16,20)           110.8713         calculate D2E/DX2 analytically  !
 ! A31   A(18,16,23)           107.0539         calculate D2E/DX2 analytically  !
 ! A32   A(20,16,23)           110.3418         calculate D2E/DX2 analytically  !
 ! A33   A(22,19,27)           107.6102         calculate D2E/DX2 analytically  !
 ! A34   A(15,20,16)           111.6329         calculate D2E/DX2 analytically  !
 ! A35   A(15,20,22)           107.4433         calculate D2E/DX2 analytically  !
 ! A36   A(15,20,25)           109.3556         calculate D2E/DX2 analytically  !
 ! A37   A(16,20,22)           105.9762         calculate D2E/DX2 analytically  !
 ! A38   A(16,20,25)           112.2734         calculate D2E/DX2 analytically  !
 ! A39   A(22,20,25)           109.998          calculate D2E/DX2 analytically  !
 ! A40   A(19,22,20)           119.6174         calculate D2E/DX2 analytically  !
 ! A41   A(19,22,24)           118.9661         calculate D2E/DX2 analytically  !
 ! A42   A(20,22,24)           121.2113         calculate D2E/DX2 analytically  !
 ! A43   A(22,24,26)           113.4752         calculate D2E/DX2 analytically  !
 ! A44   A(13,27,19)            99.2914         calculate D2E/DX2 analytically  !
 ! A45   A(13,27,28)           108.268          calculate D2E/DX2 analytically  !
 ! A46   A(19,27,28)           109.1671         calculate D2E/DX2 analytically  !
 ! A47   A(14,28,27)            78.1329         calculate D2E/DX2 analytically  !
 ! A48   A(15,28,27)            86.9092         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             58.1289         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,9)            -60.5206         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,10)          -178.7746         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -62.112          calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,9)            179.2385         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,10)            60.9845         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)            178.9237         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,9)             60.2742         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,10)           -57.9798         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            154.11           calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             33.652          calculate D2E/DX2 analytically  !
 ! D12   D(9,2,6,7)            -86.4519         calculate D2E/DX2 analytically  !
 ! D13   D(9,2,6,8)            153.0901         calculate D2E/DX2 analytically  !
 ! D14   D(10,2,6,7)            32.4018         calculate D2E/DX2 analytically  !
 ! D15   D(10,2,6,8)           -88.0562         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,9,11)           -68.5338         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,9,13)           109.3482         calculate D2E/DX2 analytically  !
 ! D18   D(6,2,9,11)           171.2509         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,9,13)           -10.8671         calculate D2E/DX2 analytically  !
 ! D20   D(10,2,9,11)           50.3084         calculate D2E/DX2 analytically  !
 ! D21   D(10,2,9,13)         -131.8096         calculate D2E/DX2 analytically  !
 ! D22   D(2,9,11,12)           -4.2874         calculate D2E/DX2 analytically  !
 ! D23   D(13,9,11,12)         177.782          calculate D2E/DX2 analytically  !
 ! D24   D(2,9,13,27)            9.077          calculate D2E/DX2 analytically  !
 ! D25   D(11,9,13,27)        -173.073          calculate D2E/DX2 analytically  !
 ! D26   D(9,13,27,19)        -159.7055         calculate D2E/DX2 analytically  !
 ! D27   D(9,13,27,28)          86.444          calculate D2E/DX2 analytically  !
 ! D28   D(14,15,20,16)         54.6524         calculate D2E/DX2 analytically  !
 ! D29   D(14,15,20,22)        -61.1317         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,20,25)        179.5065         calculate D2E/DX2 analytically  !
 ! D31   D(17,15,20,16)        -65.4038         calculate D2E/DX2 analytically  !
 ! D32   D(17,15,20,22)        178.8122         calculate D2E/DX2 analytically  !
 ! D33   D(17,15,20,25)         59.4503         calculate D2E/DX2 analytically  !
 ! D34   D(21,15,20,16)        175.8456         calculate D2E/DX2 analytically  !
 ! D35   D(21,15,20,22)         60.0616         calculate D2E/DX2 analytically  !
 ! D36   D(21,15,20,25)        -59.3003         calculate D2E/DX2 analytically  !
 ! D37   D(28,15,20,16)         40.8599         calculate D2E/DX2 analytically  !
 ! D38   D(28,15,20,22)        -74.9241         calculate D2E/DX2 analytically  !
 ! D39   D(28,15,20,25)        165.714          calculate D2E/DX2 analytically  !
 ! D40   D(17,15,28,27)        123.2238         calculate D2E/DX2 analytically  !
 ! D41   D(20,15,28,27)          8.7999         calculate D2E/DX2 analytically  !
 ! D42   D(21,15,28,27)       -124.1817         calculate D2E/DX2 analytically  !
 ! D43   D(18,16,20,15)         37.4421         calculate D2E/DX2 analytically  !
 ! D44   D(18,16,20,22)        154.1199         calculate D2E/DX2 analytically  !
 ! D45   D(18,16,20,25)        -85.7693         calculate D2E/DX2 analytically  !
 ! D46   D(23,16,20,15)        155.8731         calculate D2E/DX2 analytically  !
 ! D47   D(23,16,20,22)        -87.4491         calculate D2E/DX2 analytically  !
 ! D48   D(23,16,20,25)         32.6617         calculate D2E/DX2 analytically  !
 ! D49   D(27,19,22,20)        -10.6685         calculate D2E/DX2 analytically  !
 ! D50   D(27,19,22,24)        164.1917         calculate D2E/DX2 analytically  !
 ! D51   D(22,19,27,13)       -166.2766         calculate D2E/DX2 analytically  !
 ! D52   D(22,19,27,28)        -53.1267         calculate D2E/DX2 analytically  !
 ! D53   D(15,20,22,19)         81.3132         calculate D2E/DX2 analytically  !
 ! D54   D(15,20,22,24)        -93.4286         calculate D2E/DX2 analytically  !
 ! D55   D(16,20,22,19)        -38.1531         calculate D2E/DX2 analytically  !
 ! D56   D(16,20,22,24)        147.1052         calculate D2E/DX2 analytically  !
 ! D57   D(25,20,22,19)       -159.7367         calculate D2E/DX2 analytically  !
 ! D58   D(25,20,22,24)         25.5215         calculate D2E/DX2 analytically  !
 ! D59   D(19,22,24,26)        179.7611         calculate D2E/DX2 analytically  !
 ! D60   D(20,22,24,26)         -5.4636         calculate D2E/DX2 analytically  !
 ! D61   D(13,27,28,14)        138.1671         calculate D2E/DX2 analytically  !
 ! D62   D(13,27,28,15)        152.5887         calculate D2E/DX2 analytically  !
 ! D63   D(19,27,28,14)         31.0249         calculate D2E/DX2 analytically  !
 ! D64   D(19,27,28,15)         45.4465         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    151 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 14:34:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.744319    0.028309   -1.544763
      2          6           0       -2.966089    0.544857   -0.333006
      3          1           0       -3.166171   -0.714239   -2.087227
      4          1           0       -3.972432    0.851557   -2.214871
      5          1           0       -4.687989   -0.422398   -1.256786
      6          7           0       -1.693788    1.120659   -0.751083
      7          1           0       -1.341604    1.819178   -0.109235
      8          1           0       -1.786556    1.559365   -1.652305
      9          6           0       -2.670096   -0.616006    0.605773
     10          1           0       -3.577833    1.270764    0.203415
     11          8           0       -3.672319   -1.169937    1.240207
     12          1           0       -4.513863   -0.735632    1.094709
     13          8           0       -1.554800   -1.055397    0.747446
     14          1           0        1.595735    1.055788    1.045986
     15          6           0        2.563301    1.190898    0.571611
     16          7           0        1.558356    0.602998   -1.609009
     17          1           0        2.688636    2.236253    0.305028
     18          1           0        1.322731    1.582617   -1.609028
     19          8           0        1.394977   -1.569056   -0.084187
     20          6           0        2.659056    0.334292   -0.694791
     21          1           0        3.346431    0.930699    1.276539
     22          6           0        2.509648   -1.108917   -0.277343
     23          1           0        1.819942    0.361247   -2.554118
     24          8           0        3.546485   -1.845440   -0.021109
     25          1           0        3.632086    0.488402   -1.162710
     26          1           0        4.380483   -1.408250   -0.204325
     27         29           0        0.129656   -0.073755   -0.076991
     28         17           0        0.801450    1.416234    1.332621
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529973   0.000000
     3  H    1.086232   2.168559   0.000000
     4  H    1.085734   2.155970   1.765805   0.000000
     5  H    1.084703   2.180342   1.758048   1.747258   0.000000
     6  N    2.455165   1.457768   2.705558   2.721637   3.406171
     7  H    3.322799   2.076757   3.695903   3.505888   4.188058
     8  H    2.487676   2.039871   2.694767   2.365487   3.535836
     9  C    2.488755   1.522012   2.740071   3.435965   2.752908
    10  H    2.151171   1.090376   3.058879   2.485870   2.496283
    11  O    3.032661   2.431929   3.396419   4.014233   2.797387
    12  H    2.853527   2.464473   3.455640   3.710207   2.378648
    13  O    3.350020   2.391637   3.278456   4.272791   3.772865
    14  H    6.023609   4.793006   5.968733   6.455957   6.853684
    15  C    6.754015   5.640023   6.597410   7.113047   7.650292
    16  N    5.334113   4.701294   4.927977   5.569422   6.339742
    17  H    7.048379   5.936651   6.979044   7.255143   7.995141
    18  H    5.300472   4.593382   5.065023   5.379614   6.346094
    19  O    5.576488   4.852776   5.054399   6.261650   6.300182
    20  C    6.466784   5.640699   6.080425   6.823111   7.407259
    21  H    7.684581   6.525904   7.512305   8.109375   8.532322
    22  C    6.481646   5.720294   5.970458   7.043780   7.296341
    23  H    5.664861   5.279502   5.122107   5.822979   6.682091
    24  O    7.680383   6.944380   7.113945   8.283749   8.447397
    25  H    7.400608   6.650377   6.965442   7.685546   8.370308
    26  H    8.359000   7.602849   7.808902   8.883705   9.182416
    27  Cu   4.143966   3.167311   3.913278   4.717400   4.972240
    28  Cl   5.556050   4.210459   5.654758   5.974404   6.341887
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011895   0.000000
     8  H    1.006613   1.626822   0.000000
     9  C    2.410444   2.864655   3.257576   0.000000
    10  H    2.117362   2.323624   2.595315   2.132083   0.000000
    11  O    3.623072   4.023436   4.401343   1.309121   2.653467
    12  H    3.847803   4.247324   4.500145   1.911242   2.386668
    13  O    2.645775   3.007081   3.556613   1.207071   3.130440
    14  H    3.748950   3.247347   4.355945   4.602825   5.246136
    15  C    4.458392   4.013299   4.899268   5.536652   6.152680
    16  N    3.403006   3.483990   3.479217   4.926564   5.487370
    17  H    4.643873   4.072886   4.931194   6.077980   6.341224
    18  H    3.169994   3.066598   3.109675   5.067737   5.234284
    19  O    4.149673   4.355414   4.729499   4.231922   5.733771
    20  C    4.423663   4.307324   4.709682   5.567261   6.370443
    21  H    5.436096   4.968645   5.943139   6.248265   7.015174
    22  C    4.781664   4.840882   5.240956   5.277557   6.553734
    23  H    4.021684   4.254220   3.905839   5.576771   6.129207
    24  O    6.065564   6.109878   6.534128   6.367917   7.779270
    25  H    5.379044   5.255318   5.545119   6.638128   7.379791
    26  H    6.602355   6.570206   6.995410   7.141048   8.407030
    27  Cu   2.281660   2.397674   2.969943   2.932373   3.953711
    28  Cl   3.264261   2.614191   3.953232   4.087779   4.524863
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958116   0.000000
    13  O    2.177113   2.996480   0.000000
    14  H    5.722234   6.367005   3.804221   0.000000
    15  C    6.701009   7.353326   4.694200   1.086034   0.000000
    16  N    6.214603   6.780403   4.242039   2.693588   2.471972
    17  H    7.275881   7.831455   5.388640   1.771143   1.086067
    18  H    6.375360   6.837419   4.559854   2.720511   2.539221
    19  O    5.252695   6.082662   3.107514   2.864856   3.067963
    20  C    6.789200   7.469793   4.665605   2.163680   1.531900
    21  H    7.326448   8.037036   5.314751   1.770237   1.085320
    22  C    6.365799   7.166001   4.191992   2.696736   2.452091
    23  H    6.848822   7.391493   4.929106   3.673337   3.318296
    24  O    7.359236   8.212547   5.218999   3.655303   3.246123
    25  H    7.866284   8.541117   5.738972   3.057285   2.154918
    26  H    8.184808   9.013839   6.021458   3.922956   3.264935
    27  Cu   4.170328   4.834587   2.116769   2.164794   2.818272
    28  Cl   5.168310   5.739310   3.464578   0.918134   1.932364
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.758368   0.000000
    18  H    1.007558   2.440604   0.000000
    19  O    2.658871   4.037997   3.501914   0.000000
    20  C    1.455863   2.148946   2.044483   2.365051   0.000000
    21  H    3.410423   1.755278   3.584251   3.450873   2.171250
    22  C    2.368321   3.400199   3.229011   1.221282   1.509781
    23  H    1.010001   3.527746   1.622393   3.163420   2.040082
    24  O    3.531137   4.183597   4.383850   2.170105   2.447981
    25  H    2.124305   2.469683   2.594152   3.225058   1.090635
    26  H    3.739339   4.050208   4.502035   2.992246   2.498063
    27  Cu   2.201422   3.468495   2.552280   1.958830   2.635535
    28  Cl   3.144431   2.299967   2.992109   3.357317   2.954945
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.697182   0.000000
    23  H    4.162737   2.796566   0.000000
    24  O    3.070970   1.297364   3.777109   0.000000
    25  H    2.495428   2.143635   2.288242   2.599500   0.000000
    26  H    2.955149   1.896037   3.899874   0.959300   2.252973
    27  Cu   3.631613   2.603087   3.030256   3.849248   3.709693
    28  Cl   2.591489   3.447653   4.154162   4.472842   3.885878
                   26         27         28
    26  H    0.000000
    27  Cu   4.457199   0.000000
    28  Cl   4.811381   2.158328   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.744319   -0.028309    1.544763
      2          6           0       -2.966089   -0.544857    0.333006
      3          1           0       -3.166171    0.714239    2.087227
      4          1           0       -3.972432   -0.851557    2.214871
      5          1           0       -4.687989    0.422398    1.256786
      6          7           0       -1.693788   -1.120659    0.751083
      7          1           0       -1.341604   -1.819178    0.109235
      8          1           0       -1.786556   -1.559365    1.652305
      9          6           0       -2.670096    0.616006   -0.605773
     10          1           0       -3.577833   -1.270764   -0.203415
     11          8           0       -3.672319    1.169937   -1.240207
     12          1           0       -4.513863    0.735632   -1.094709
     13          8           0       -1.554800    1.055397   -0.747446
     14          1           0        1.595735   -1.055788   -1.045986
     15          6           0        2.563301   -1.190898   -0.571611
     16          7           0        1.558356   -0.602998    1.609009
     17          1           0        2.688636   -2.236253   -0.305028
     18          1           0        1.322731   -1.582617    1.609028
     19          8           0        1.394977    1.569056    0.084187
     20          6           0        2.659056   -0.334292    0.694791
     21          1           0        3.346431   -0.930699   -1.276539
     22          6           0        2.509648    1.108917    0.277343
     23          1           0        1.819942   -0.361247    2.554118
     24          8           0        3.546485    1.845440    0.021109
     25          1           0        3.632086   -0.488402    1.162710
     26          1           0        4.380483    1.408250    0.204325
     27         29           0        0.129656    0.073755    0.076991
     28         17           0        0.801450   -1.416234   -1.332621
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0062902      0.3279059      0.3123345
 Leave Link  202 at Fri Jul 23 14:34:48 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1629.4892956977 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 14:34:49 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.13D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.96D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 14:34:49 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 14:34:50 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.52364154430    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jul 23 14:34:52 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2744.83203617559    
 DIIS: error= 6.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.83203617559     IErMin= 1 ErrMin= 6.80D-02
 ErrMax= 6.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D+01 BMatP= 1.69D+01
 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.074 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 GapD=    0.290 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=6.65D-01 MaxDP=1.26D+02              OVMax= 9.40D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.52D-01    CP:  1.44D+00
 E= -2745.74442857992     Delta-E=       -0.912392404329 Rises=F Damp=T
 DIIS: error= 2.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.74442857992     IErMin= 2 ErrMin= 2.99D-02
 ErrMax= 2.99D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D+00 BMatP= 1.69D+01
 IDIUse=3 WtCom= 7.01D-01 WtEn= 2.99D-01
 Coeff-Com: -0.417D+00 0.142D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.292D+00 0.129D+01
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.532 Goal=   None    Shift=    0.000
 RMSDP=2.11D-01 MaxDP=4.26D+01 DE=-9.12D-01 OVMax= 9.87D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.72D-02    CP:  3.29D-01  2.23D-01
 E= -2746.54853775761     Delta-E=       -0.804109177692 Rises=F Damp=F
 DIIS: error= 3.99D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.54853775761     IErMin= 2 ErrMin= 2.99D-02
 ErrMax= 3.99D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D+00 BMatP= 2.13D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.209D+00 0.249D-02 0.788D+00
 Coeff:      0.209D+00 0.249D-02 0.788D+00
 Gap=     0.224 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=6.22D-02 MaxDP=6.08D+00 DE=-8.04D-01 OVMax= 1.89D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-02    CP:  6.67D-01  7.13D-02  4.64D-01
 E= -2746.79697267815     Delta-E=       -0.248434920540 Rises=F Damp=F
 DIIS: error= 2.66D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.79697267815     IErMin= 4 ErrMin= 2.66D-02
 ErrMax= 2.66D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+00 BMatP= 2.13D+00
 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01
 Coeff-Com: -0.524D-01 0.143D+00 0.360D+00 0.549D+00
 Coeff-En:   0.000D+00 0.000D+00 0.321D+00 0.679D+00
 Coeff:     -0.384D-01 0.105D+00 0.350D+00 0.584D+00
 Gap=     0.301 Goal=   None    Shift=    0.000
 Gap=     0.220 Goal=   None    Shift=    0.000
 RMSDP=3.48D-02 MaxDP=3.48D+00 DE=-2.48D-01 OVMax= 1.00D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.04D-02    CP:  4.64D-01  1.09D-01  6.75D-01  6.02D-01
 E= -2746.95765246473     Delta-E=       -0.160679786580 Rises=F Damp=F
 DIIS: error= 6.27D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.95765246473     IErMin= 5 ErrMin= 6.27D-03
 ErrMax= 6.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.98D+00
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02
 Coeff-Com: -0.244D-01 0.125D-01 0.618D-01 0.281D+00 0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.335D-01 0.966D+00
 Coeff:     -0.229D-01 0.117D-01 0.579D-01 0.265D+00 0.688D+00
 Gap=     0.244 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=9.91D-03 MaxDP=1.25D+00 DE=-1.61D-01 OVMax= 1.94D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.04D-03    CP:  5.24D-01  9.46D-02  6.24D-01  7.08D-01  9.49D-01
 E= -2746.96995164737     Delta-E=       -0.012299182640 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.96995164737     IErMin= 6 ErrMin= 1.19D-03
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
 Coeff-Com: -0.133D-01 0.258D-01-0.229D-01-0.100D-01 0.192D+00 0.828D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.131D-01 0.255D-01-0.227D-01-0.990D-02 0.190D+00 0.830D+00
 Gap=     0.248 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.24D-03 MaxDP=3.41D-01 DE=-1.23D-02 OVMax= 1.32D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  5.07D-01  1.03D-01  6.47D-01  6.93D-01  1.00D+00
                    CP:  8.85D-01
 E= -2746.97075696819     Delta-E=       -0.000805320815 Rises=F Damp=F
 DIIS: error= 9.43D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.97075696819     IErMin= 7 ErrMin= 9.43D-04
 ErrMax= 9.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 6.23D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03
 Coeff-Com:  0.207D-02-0.292D-02-0.158D-01-0.174D-01 0.313D-01 0.403D+00
 Coeff-Com:  0.600D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.147D+00
 Coeff-En:   0.853D+00
 Coeff:      0.205D-02-0.290D-02-0.157D-01-0.173D-01 0.311D-01 0.400D+00
 Coeff:      0.602D+00
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.81D-01 DE=-8.05D-04 OVMax= 2.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  5.15D-01  1.01D-01  6.40D-01  7.04D-01  1.01D+00
                    CP:  9.63D-01  8.91D-01
 E= -2746.97106110949     Delta-E=       -0.000304141307 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.97106110949     IErMin= 8 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 2.48D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.164D-02-0.213D-02-0.610D-02-0.787D-02-0.168D-01 0.822D-01
 Coeff-Com:  0.255D+00 0.694D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.164D-02-0.213D-02-0.609D-02-0.786D-02-0.168D-01 0.821D-01
 Coeff:      0.255D+00 0.694D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=3.19D-02 DE=-3.04D-04 OVMax= 1.65D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.67D-05    CP:  5.17D-01  1.01D-01  6.39D-01  7.05D-01  1.01D+00
                    CP:  9.98D-01  8.56D-01  1.24D+00
 E= -2746.97108531755     Delta-E=       -0.000024208055 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.97108531755     IErMin= 9 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.03D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-03 0.660D-03 0.722D-03-0.416D-04-0.125D-01-0.501D-01
 Coeff-Com: -0.533D-01 0.212D+00 0.902D+00
 Coeff:     -0.169D-03 0.660D-03 0.722D-03-0.416D-04-0.125D-01-0.501D-01
 Coeff:     -0.533D-01 0.212D+00 0.902D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=7.69D-05 MaxDP=1.41D-02 DE=-2.42D-05 OVMax= 1.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.10D-05    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  9.99D-01  8.65D-01  1.35D+00  1.28D+00
 E= -2746.97108978627     Delta-E=       -0.000004468719 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.97108978627     IErMin=10 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03 0.253D-03 0.900D-03 0.781D-03-0.330D-02-0.290D-01
 Coeff-Com: -0.462D-01 0.125D-02 0.350D+00 0.725D+00
 Coeff:     -0.124D-03 0.253D-03 0.900D-03 0.781D-03-0.330D-02-0.290D-01
 Coeff:     -0.462D-01 0.125D-02 0.350D+00 0.725D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=4.43D-03 DE=-4.47D-06 OVMax= 2.99D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.66D-01  1.39D+00  1.42D+00  1.18D+00
 E= -2746.97109045219     Delta-E=       -0.000000665920 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.97109045219     IErMin=11 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.119D-03 0.101D-03 0.220D-03 0.213D-02 0.438D-02
 Coeff-Com:  0.498D-02-0.500D-01-0.139D+00 0.152D+00 0.103D+01
 Coeff:      0.365D-04-0.119D-03 0.101D-03 0.220D-03 0.213D-02 0.438D-02
 Coeff:      0.498D-02-0.500D-01-0.139D+00 0.152D+00 0.103D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.25D-05 MaxDP=4.44D-03 DE=-6.66D-07 OVMax= 1.32D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.94D-06    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.61D-01  1.40D+00  1.52D+00  1.38D+00
                    CP:  1.28D+00
 E= -2746.97109059974     Delta-E=       -0.000000147548 Rises=F Damp=F
 DIIS: error= 4.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.97109059974     IErMin=12 ErrMin= 4.13D-06
 ErrMax= 4.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 2.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05-0.100D-04-0.673D-04-0.587D-04 0.112D-02 0.493D-02
 Coeff-Com:  0.731D-02-0.140D-01-0.818D-01-0.365D-01 0.280D+00 0.839D+00
 Coeff:     -0.179D-05-0.100D-04-0.673D-04-0.587D-04 0.112D-02 0.493D-02
 Coeff:      0.731D-02-0.140D-01-0.818D-01-0.365D-01 0.280D+00 0.839D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=9.36D-06 MaxDP=1.23D-03 DE=-1.48D-07 OVMax= 5.71D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.42D+00
                    CP:  1.45D+00  1.14D+00
 E= -2746.97109062043     Delta-E=       -0.000000020698 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.97109062043     IErMin=13 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 6.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-05-0.111D-04-0.325D-04-0.495D-04 0.871D-05 0.890D-03
 Coeff-Com:  0.172D-02 0.488D-02-0.518D-02-0.467D-01-0.977D-01 0.366D+00
 Coeff-Com:  0.776D+00
 Coeff:      0.520D-05-0.111D-04-0.325D-04-0.495D-04 0.871D-05 0.890D-03
 Coeff:      0.172D-02 0.488D-02-0.518D-02-0.467D-01-0.977D-01 0.366D+00
 Coeff:      0.776D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=4.28D-04 DE=-2.07D-08 OVMax= 2.76D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.86D-07    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.43D+00
                    CP:  1.50D+00  1.26D+00  1.34D+00
 E= -2746.97109062614     Delta-E=       -0.000000005708 Rises=F Damp=F
 DIIS: error= 8.64D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.97109062614     IErMin=14 ErrMin= 8.64D-07
 ErrMax= 8.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.443D-05-0.496D-05-0.526D-05-0.191D-03-0.495D-03
 Coeff-Com: -0.717D-03 0.400D-02 0.129D-01-0.847D-02-0.799D-01-0.440D-01
 Coeff-Com:  0.244D+00 0.873D+00
 Coeff:     -0.156D-05 0.443D-05-0.496D-05-0.526D-05-0.191D-03-0.495D-03
 Coeff:     -0.717D-03 0.400D-02 0.129D-01-0.847D-02-0.799D-01-0.440D-01
 Coeff:      0.244D+00 0.873D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.45D-04 DE=-5.71D-09 OVMax= 2.10D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.72D-07    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.43D+00
                    CP:  1.50D+00  1.33D+00  1.37D+00  1.23D+00
 E= -2746.97109062774     Delta-E=       -0.000000001595 Rises=F Damp=F
 DIIS: error= 5.06D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.97109062774     IErMin=15 ErrMin= 5.06D-07
 ErrMax= 5.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-05 0.731D-05 0.441D-05 0.121D-04-0.910D-04-0.436D-03
 Coeff-Com: -0.767D-03 0.393D-03 0.675D-02 0.859D-02-0.709D-02-0.115D+00
 Coeff-Com: -0.107D+00 0.367D+00 0.848D+00
 Coeff:     -0.353D-05 0.731D-05 0.441D-05 0.121D-04-0.910D-04-0.436D-03
 Coeff:     -0.767D-03 0.393D-03 0.675D-02 0.859D-02-0.709D-02-0.115D+00
 Coeff:     -0.107D+00 0.367D+00 0.848D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=7.78D-07 MaxDP=1.46D-04 DE=-1.60D-09 OVMax= 1.29D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.43D+00
                    CP:  1.51D+00  1.34D+00  1.41D+00  1.35D+00  1.48D+00
 E= -2746.97109062859     Delta-E=       -0.000000000853 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.97109062859     IErMin=16 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 8.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-06-0.963D-06 0.375D-05 0.635D-05 0.471D-04 0.599D-04
 Coeff-Com:  0.534D-04-0.153D-02-0.333D-02 0.626D-02 0.317D-01-0.124D-01
 Coeff-Com: -0.137D+00-0.271D+00 0.217D+00 0.117D+01
 Coeff:      0.311D-06-0.963D-06 0.375D-05 0.635D-05 0.471D-04 0.599D-04
 Coeff:      0.534D-04-0.153D-02-0.333D-02 0.626D-02 0.317D-01-0.124D-01
 Coeff:     -0.137D+00-0.271D+00 0.217D+00 0.117D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=4.25D-05 DE=-8.53D-10 OVMax= 1.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.42D+00
                    CP:  1.50D+00  1.33D+00  1.42D+00  1.50D+00  1.86D+00
                    CP:  1.57D+00
 E= -2746.97109062895     Delta-E=       -0.000000000360 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.97109062895     IErMin=17 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.221D-05 0.454D-06-0.273D-05 0.370D-04 0.123D-03
 Coeff-Com:  0.219D-03-0.360D-03-0.223D-02-0.121D-02 0.625D-02 0.283D-01
 Coeff-Com:  0.787D-02-0.138D+00-0.203D+00 0.195D+00 0.111D+01
 Coeff:      0.104D-05-0.221D-05 0.454D-06-0.273D-05 0.370D-04 0.123D-03
 Coeff:      0.219D-03-0.360D-03-0.223D-02-0.121D-02 0.625D-02 0.283D-01
 Coeff:      0.787D-02-0.138D+00-0.203D+00 0.195D+00 0.111D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=4.56D-05 DE=-3.60D-10 OVMax= 5.99D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.79D-08    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.42D+00
                    CP:  1.50D+00  1.32D+00  1.40D+00  1.48D+00  2.00D+00
                    CP:  1.95D+00  1.55D+00
 E= -2746.97109062902     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 5.25D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.97109062902     IErMin=18 ErrMin= 5.25D-08
 ErrMax= 5.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 6.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-06-0.394D-06-0.590D-06-0.319D-05 0.262D-05 0.299D-04
 Coeff-Com:  0.702D-04 0.232D-03 0.376D-05-0.188D-02-0.533D-02 0.121D-01
 Coeff-Com:  0.351D-01 0.181D-01-0.121D+00-0.203D+00 0.348D+00 0.918D+00
 Coeff:      0.302D-06-0.394D-06-0.590D-06-0.319D-05 0.262D-05 0.299D-04
 Coeff:      0.702D-04 0.232D-03 0.376D-05-0.188D-02-0.533D-02 0.121D-01
 Coeff:      0.351D-01 0.181D-01-0.121D+00-0.203D+00 0.348D+00 0.918D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=3.21D-05 DE=-6.91D-11 OVMax= 2.29D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.72D-08    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.42D+00
                    CP:  1.50D+00  1.32D+00  1.39D+00  1.46D+00  2.01D+00
                    CP:  2.05D+00  1.82D+00  1.28D+00
 E= -2746.97109062907     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.03D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.97109062907     IErMin=19 ErrMin= 2.03D-08
 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-07 0.224D-07-0.217D-06 0.458D-06-0.562D-05-0.183D-04
 Coeff-Com: -0.307D-04 0.696D-04 0.327D-03 0.570D-04-0.116D-02-0.359D-02
 Coeff-Com:  0.897D-03 0.230D-01 0.243D-01-0.446D-01-0.157D+00 0.693D-01
 Coeff-Com:  0.109D+01
 Coeff:     -0.128D-07 0.224D-07-0.217D-06 0.458D-06-0.562D-05-0.183D-04
 Coeff:     -0.307D-04 0.696D-04 0.327D-03 0.570D-04-0.116D-02-0.359D-02
 Coeff:      0.897D-03 0.230D-01 0.243D-01-0.446D-01-0.157D+00 0.693D-01
 Coeff:      0.109D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=9.03D-06 DE=-5.09D-11 OVMax= 8.97D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  5.16D-01  1.01D-01  6.39D-01  7.04D-01  1.01D+00
                    CP:  1.00D+00  8.62D-01  1.40D+00  1.53D+00  1.42D+00
                    CP:  1.50D+00  1.32D+00  1.39D+00  1.45D+00  1.99D+00
                    CP:  2.05D+00  1.90D+00  1.45D+00  1.33D+00
 E= -2746.97109062911     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 7.60D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.97109062911     IErMin=20 ErrMin= 7.60D-09
 ErrMax= 7.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-07 0.124D-06-0.455D-07 0.522D-06-0.210D-05-0.860D-05
 Coeff-Com: -0.180D-04-0.525D-05 0.100D-03 0.249D-03 0.319D-03-0.260D-02
 Coeff-Com: -0.428D-02 0.419D-02 0.233D-01 0.124D-01-0.880D-01-0.101D+00
 Coeff-Com:  0.305D+00 0.851D+00
 Coeff:     -0.677D-07 0.124D-06-0.455D-07 0.522D-06-0.210D-05-0.860D-05
 Coeff:     -0.180D-04-0.525D-05 0.100D-03 0.249D-03 0.319D-03-0.260D-02
 Coeff:     -0.428D-02 0.419D-02 0.233D-01 0.124D-01-0.880D-01-0.101D+00
 Coeff:      0.305D+00 0.851D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.51D-06 DE=-3.64D-11 OVMax= 2.66D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.97109062922     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 4.29D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.97109062922     IErMin=20 ErrMin= 4.29D-09
 ErrMax= 4.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-14 BMatP= 2.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-08 0.426D-07 0.121D-06 0.246D-06 0.204D-06-0.126D-05
 Coeff-Com: -0.161D-04-0.274D-04 0.895D-04 0.370D-03-0.284D-03-0.189D-02
 Coeff-Com: -0.317D-02 0.453D-02 0.136D-01-0.239D-02-0.543D-01-0.107D+00
 Coeff-Com:  0.344D+00 0.806D+00
 Coeff:     -0.590D-08 0.426D-07 0.121D-06 0.246D-06 0.204D-06-0.126D-05
 Coeff:     -0.161D-04-0.274D-04 0.895D-04 0.370D-03-0.284D-03-0.189D-02
 Coeff:     -0.317D-02 0.453D-02 0.136D-01-0.239D-02-0.543D-01-0.107D+00
 Coeff:      0.344D+00 0.806D+00
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=3.61D-06 DE=-1.15D-10 OVMax= 1.14D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.95D-09    CP:  1.00D+00
 E= -2746.97109062917     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 1.35D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.97109062922     IErMin=20 ErrMin= 1.35D-09
 ErrMax= 1.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 7.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-07-0.812D-07 0.454D-06 0.151D-05 0.267D-05-0.168D-05
 Coeff-Com: -0.186D-04-0.280D-04-0.136D-04 0.394D-03 0.514D-03-0.117D-02
 Coeff-Com: -0.336D-02-0.270D-03 0.152D-01 0.931D-02-0.702D-01-0.994D-01
 Coeff-Com:  0.115D+00 0.103D+01
 Coeff:      0.228D-07-0.812D-07 0.454D-06 0.151D-05 0.267D-05-0.168D-05
 Coeff:     -0.186D-04-0.280D-04-0.136D-04 0.394D-03 0.514D-03-0.117D-02
 Coeff:     -0.336D-02-0.270D-03 0.152D-01 0.931D-02-0.702D-01-0.994D-01
 Coeff:      0.115D+00 0.103D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=6.85D-09 MaxDP=1.14D-06 DE= 4.73D-11 OVMax= 5.09D-08

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.80D-09    CP:  1.00D+00  1.36D+00
 E= -2746.97109062924     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 8.12D-10 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.97109062924     IErMin=20 ErrMin= 8.12D-10
 ErrMax= 8.12D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-15 BMatP= 1.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.47D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.27D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.61D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.62D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.74D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.177D-05-0.198D-05-0.174D-04-0.372D-04 0.100D-03 0.409D-03
 Coeff-Com: -0.379D-04-0.109D-02-0.175D-02 0.515D-02 0.203D-01-0.490D-01
 Coeff-Com: -0.128D+00 0.578D-01 0.110D+01
 Coeff:      0.177D-05-0.198D-05-0.174D-04-0.372D-04 0.100D-03 0.409D-03
 Coeff:     -0.379D-04-0.109D-02-0.175D-02 0.515D-02 0.203D-01-0.490D-01
 Coeff:     -0.128D+00 0.578D-01 0.110D+01
 Gap=     0.251 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=4.49D-07 DE=-6.09D-11 OVMax= 2.23D-08

 SCF Done:  E(UBHandHLYP) =  -2746.97109063     A.U. after   23 cycles
            NFock= 23  Conv=0.26D-08     -V/T= 2.0020
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7559 S= 0.5030
 <L.S>= 0.000000000000E+00
 KE= 2.741587593675D+03 PE=-9.773101417712D+03 EE= 2.655053437710D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7559,   after     0.7500
 Leave Link  502 at Fri Jul 23 14:38:14 2021, MaxMem=  4294967296 cpu:      3223.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10957526D+03


 **** Warning!!: The largest beta MO coefficient is  0.12714814D+03

 Leave Link  801 at Fri Jul 23 14:38:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 14:38:16 2021, MaxMem=  4294967296 cpu:        29.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 14:38:17 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 14:42:47 2021, MaxMem=  4294967296 cpu:      4294.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.40D+02 1.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.61D+01 3.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-01 6.24D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-03 6.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 5.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 5.83D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-09 5.27D-06.
     45 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-11 3.72D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.57D-15 4.23D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.22D-14 1.91D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-15 3.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   642 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      119.21 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 15:01:38 2021, MaxMem=  4294967296 cpu:     18068.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.31767-102.95793 -39.69352 -34.74956 -34.74577
 Alpha  occ. eigenvalues --  -34.74517 -19.91125 -19.88674 -19.84997 -19.82987
 Alpha  occ. eigenvalues --  -14.98242 -14.96376 -10.89479 -10.87307 -10.81644
 Alpha  occ. eigenvalues --  -10.78605 -10.77264 -10.72472 -10.06099  -7.72004
 Alpha  occ. eigenvalues --   -7.70191  -7.70087  -4.67710  -3.10716  -3.10124
 Alpha  occ. eigenvalues --   -3.09918  -1.42577  -1.39969  -1.34279  -1.32425
 Alpha  occ. eigenvalues --   -1.30505  -1.20142  -1.17791  -1.03394  -1.00791
 Alpha  occ. eigenvalues --   -0.93306  -0.89784  -0.88193  -0.85407  -0.82275
 Alpha  occ. eigenvalues --   -0.76991  -0.75790  -0.74623  -0.73358  -0.72941
 Alpha  occ. eigenvalues --   -0.70546  -0.70299  -0.69474  -0.67831  -0.66854
 Alpha  occ. eigenvalues --   -0.66462  -0.64726  -0.61879  -0.60998  -0.59649
 Alpha  occ. eigenvalues --   -0.59245  -0.58680  -0.57466  -0.57344  -0.55453
 Alpha  occ. eigenvalues --   -0.53634  -0.53010  -0.52421  -0.50987  -0.49654
 Alpha  occ. eigenvalues --   -0.44486  -0.44324  -0.43652  -0.42076  -0.39664
 Alpha  occ. eigenvalues --   -0.37470
 Alpha virt. eigenvalues --   -0.12387  -0.11022  -0.10671  -0.09796  -0.08304
 Alpha virt. eigenvalues --   -0.07952  -0.07628  -0.07017  -0.06312  -0.05488
 Alpha virt. eigenvalues --   -0.05059  -0.04226  -0.03448  -0.03372  -0.03183
 Alpha virt. eigenvalues --   -0.02757  -0.01934  -0.01194  -0.00733  -0.00252
 Alpha virt. eigenvalues --    0.00147   0.00359   0.00888   0.01067   0.01240
 Alpha virt. eigenvalues --    0.01690   0.02775   0.03195   0.03633   0.03756
 Alpha virt. eigenvalues --    0.04252   0.04578   0.05131   0.05378   0.05407
 Alpha virt. eigenvalues --    0.05865   0.06328   0.06679   0.07147   0.07488
 Alpha virt. eigenvalues --    0.07669   0.08379   0.08670   0.09051   0.09126
 Alpha virt. eigenvalues --    0.09230   0.09591   0.10415   0.10604   0.11067
 Alpha virt. eigenvalues --    0.11843   0.12702   0.13110   0.13967   0.14280
 Alpha virt. eigenvalues --    0.14768   0.14883   0.15231   0.15472   0.15810
 Alpha virt. eigenvalues --    0.16335   0.17177   0.17725   0.17841   0.18935
 Alpha virt. eigenvalues --    0.19691   0.20568   0.20926   0.21281   0.21710
 Alpha virt. eigenvalues --    0.22275   0.22362   0.23096   0.23874   0.24258
 Alpha virt. eigenvalues --    0.24793   0.25860   0.26048   0.26311   0.27124
 Alpha virt. eigenvalues --    0.27817   0.28540   0.29286   0.29536   0.30413
 Alpha virt. eigenvalues --    0.30986   0.32203   0.32556   0.33262   0.34207
 Alpha virt. eigenvalues --    0.34378   0.35552   0.35966   0.37730   0.38761
 Alpha virt. eigenvalues --    0.38838   0.39033   0.39842   0.41886   0.44257
 Alpha virt. eigenvalues --    0.46426   0.46693   0.48637   0.49195   0.51936
 Alpha virt. eigenvalues --    0.53104   0.54222   0.57039   0.57980   0.62330
 Alpha virt. eigenvalues --    0.62597   0.64225   0.65024   0.66591   0.66848
 Alpha virt. eigenvalues --    0.69922   0.70733   0.71373   0.72403   0.73001
 Alpha virt. eigenvalues --    0.74132   0.76353   0.76562   0.78204   0.80643
 Alpha virt. eigenvalues --    0.81277   0.83061   0.84230   0.84956   0.86965
 Alpha virt. eigenvalues --    0.89549   0.90068   0.90681   0.93392   0.94390
 Alpha virt. eigenvalues --    0.95379   0.96234   0.96725   0.98346   0.98753
 Alpha virt. eigenvalues --    1.00457   1.01283   1.01546   1.02422   1.03885
 Alpha virt. eigenvalues --    1.06704   1.07052   1.08107   1.11307   1.11405
 Alpha virt. eigenvalues --    1.11839   1.14332   1.14736   1.16446   1.18242
 Alpha virt. eigenvalues --    1.19449   1.20577   1.23108   1.23836   1.24545
 Alpha virt. eigenvalues --    1.25516   1.28233   1.28610   1.29735   1.31882
 Alpha virt. eigenvalues --    1.32827   1.33997   1.36357   1.36923   1.38615
 Alpha virt. eigenvalues --    1.40842   1.42171   1.43557   1.44075   1.44689
 Alpha virt. eigenvalues --    1.49013   1.50199   1.52155   1.52618   1.54020
 Alpha virt. eigenvalues --    1.55829   1.59250   1.60060   1.63344   1.65805
 Alpha virt. eigenvalues --    1.67512   1.69434   1.72390   1.72796   1.75718
 Alpha virt. eigenvalues --    1.76626   1.79223   1.80151   1.80872   1.83074
 Alpha virt. eigenvalues --    1.83450   1.85873   1.86457   1.88779   1.89503
 Alpha virt. eigenvalues --    1.91563   1.91913   1.94845   1.95727   1.98050
 Alpha virt. eigenvalues --    1.98591   2.00017   2.02853   2.03922   2.04358
 Alpha virt. eigenvalues --    2.07406   2.09173   2.09999   2.11317   2.12749
 Alpha virt. eigenvalues --    2.14619   2.14987   2.17303   2.20128   2.21634
 Alpha virt. eigenvalues --    2.22845   2.27443   2.28933   2.31068   2.31879
 Alpha virt. eigenvalues --    2.33582   2.34621   2.36933   2.37077   2.37943
 Alpha virt. eigenvalues --    2.38429   2.39221   2.40842   2.43097   2.44412
 Alpha virt. eigenvalues --    2.45450   2.46448   2.47954   2.49392   2.51620
 Alpha virt. eigenvalues --    2.52388   2.54257   2.55768   2.56216   2.57982
 Alpha virt. eigenvalues --    2.58923   2.60436   2.62000   2.62267   2.63830
 Alpha virt. eigenvalues --    2.65091   2.68060   2.69433   2.69893   2.71515
 Alpha virt. eigenvalues --    2.73480   2.74877   2.75600   2.75849   2.77626
 Alpha virt. eigenvalues --    2.77997   2.79632   2.82583   2.84868   2.86346
 Alpha virt. eigenvalues --    2.88455   2.91193   2.93079   2.94113   2.95752
 Alpha virt. eigenvalues --    2.96817   2.98491   3.02959   3.03468   3.05640
 Alpha virt. eigenvalues --    3.09928   3.12902   3.15648   3.20194   3.26723
 Alpha virt. eigenvalues --    3.28997   3.29803   3.34997   3.37781   3.39216
 Alpha virt. eigenvalues --    3.41453   3.45479   3.48999   3.50079   3.52614
 Alpha virt. eigenvalues --    3.56113   3.58122   3.61081   3.63683   3.98396
 Alpha virt. eigenvalues --    4.09877   4.11774   4.25883   4.36897   4.44914
 Alpha virt. eigenvalues --    4.48970   4.50088   4.51139   4.57999   4.60303
 Alpha virt. eigenvalues --    4.64712   4.70052   4.79473   4.83328   4.84681
 Alpha virt. eigenvalues --    4.91347  41.21215
  Beta  occ. eigenvalues -- -325.31768-102.95329 -39.69329 -34.74927 -34.74562
  Beta  occ. eigenvalues --  -34.74499 -19.91121 -19.88674 -19.85007 -19.82985
  Beta  occ. eigenvalues --  -14.98222 -14.96371 -10.89464 -10.87308 -10.81671
  Beta  occ. eigenvalues --  -10.78605 -10.75474 -10.72472 -10.05604  -7.70664
  Beta  occ. eigenvalues --   -7.69901  -7.69774  -4.67662  -3.10643  -3.10058
  Beta  occ. eigenvalues --   -3.09892  -1.42562  -1.39969  -1.32677  -1.30512
  Beta  occ. eigenvalues --   -1.30258  -1.19950  -1.17781  -1.02016  -1.00778
  Beta  occ. eigenvalues --   -0.91261  -0.89783  -0.87908  -0.85406  -0.79591
  Beta  occ. eigenvalues --   -0.76593  -0.75264  -0.74366  -0.73267  -0.72580
  Beta  occ. eigenvalues --   -0.70452  -0.70023  -0.69302  -0.67781  -0.66553
  Beta  occ. eigenvalues --   -0.66092  -0.63967  -0.61653  -0.60986  -0.59251
  Beta  occ. eigenvalues --   -0.59119  -0.58387  -0.57400  -0.56779  -0.55119
  Beta  occ. eigenvalues --   -0.53536  -0.52903  -0.52279  -0.50982  -0.49647
  Beta  occ. eigenvalues --   -0.44293  -0.44090  -0.43587  -0.41713  -0.39634
  Beta virt. eigenvalues --   -0.14400  -0.12225  -0.10768  -0.10583  -0.09767
  Beta virt. eigenvalues --   -0.08265  -0.07840  -0.07571  -0.06923  -0.05971
  Beta virt. eigenvalues --   -0.05448  -0.04938  -0.04129  -0.03429  -0.03346
  Beta virt. eigenvalues --   -0.02976  -0.02699  -0.01857  -0.01116  -0.00670
  Beta virt. eigenvalues --   -0.00219   0.00170   0.00376   0.00903   0.01124
  Beta virt. eigenvalues --    0.01256   0.01725   0.02866   0.03219   0.03716
  Beta virt. eigenvalues --    0.03884   0.04292   0.04642   0.05236   0.05387
  Beta virt. eigenvalues --    0.05645   0.05988   0.06379   0.06749   0.07194
  Beta virt. eigenvalues --    0.07663   0.07726   0.08415   0.08691   0.09138
  Beta virt. eigenvalues --    0.09264   0.09335   0.09735   0.10517   0.10844
  Beta virt. eigenvalues --    0.11156   0.11951   0.12778   0.13150   0.14139
  Beta virt. eigenvalues --    0.14319   0.14810   0.14907   0.15413   0.15647
  Beta virt. eigenvalues --    0.15846   0.16395   0.17352   0.17771   0.18046
  Beta virt. eigenvalues --    0.19075   0.19716   0.20633   0.21033   0.21331
  Beta virt. eigenvalues --    0.22230   0.22366   0.22439   0.23185   0.23931
  Beta virt. eigenvalues --    0.24350   0.24856   0.25897   0.26155   0.26361
  Beta virt. eigenvalues --    0.27188   0.27883   0.28953   0.29452   0.29618
  Beta virt. eigenvalues --    0.30601   0.31064   0.32258   0.32604   0.33481
  Beta virt. eigenvalues --    0.34285   0.34406   0.35621   0.36025   0.37750
  Beta virt. eigenvalues --    0.38797   0.38921   0.39091   0.39949   0.41909
  Beta virt. eigenvalues --    0.44332   0.46471   0.46762   0.48703   0.49911
  Beta virt. eigenvalues --    0.52073   0.53523   0.54540   0.57618   0.60161
  Beta virt. eigenvalues --    0.62718   0.63012   0.64362   0.65162   0.66963
  Beta virt. eigenvalues --    0.67693   0.70013   0.71066   0.71837   0.72688
  Beta virt. eigenvalues --    0.73131   0.74402   0.76708   0.77097   0.78279
  Beta virt. eigenvalues --    0.80762   0.81674   0.83473   0.84835   0.85678
  Beta virt. eigenvalues --    0.88301   0.89789   0.90321   0.91539   0.93648
  Beta virt. eigenvalues --    0.94818   0.95658   0.96636   0.96871   0.98461
  Beta virt. eigenvalues --    0.98829   1.00655   1.01428   1.01740   1.02683
  Beta virt. eigenvalues --    1.04098   1.07026   1.07518   1.08242   1.11401
  Beta virt. eigenvalues --    1.11471   1.12014   1.14398   1.14793   1.16677
  Beta virt. eigenvalues --    1.18391   1.19511   1.20884   1.23206   1.23867
  Beta virt. eigenvalues --    1.24621   1.25694   1.28366   1.28655   1.29751
  Beta virt. eigenvalues --    1.32065   1.33081   1.34109   1.36422   1.36993
  Beta virt. eigenvalues --    1.38712   1.40907   1.42414   1.43590   1.44625
  Beta virt. eigenvalues --    1.44801   1.49391   1.50363   1.52159   1.52951
  Beta virt. eigenvalues --    1.54658   1.55918   1.59287   1.60518   1.63717
  Beta virt. eigenvalues --    1.66220   1.67580   1.70421   1.72413   1.73141
  Beta virt. eigenvalues --    1.75905   1.76913   1.79412   1.80262   1.80987
  Beta virt. eigenvalues --    1.83217   1.83975   1.85902   1.86530   1.88833
  Beta virt. eigenvalues --    1.89581   1.91608   1.92068   1.95150   1.96467
  Beta virt. eigenvalues --    1.98137   1.98645   2.00190   2.02906   2.03928
  Beta virt. eigenvalues --    2.04567   2.07876   2.09294   2.10510   2.11352
  Beta virt. eigenvalues --    2.13033   2.14665   2.15005   2.17472   2.20173
  Beta virt. eigenvalues --    2.21678   2.22877   2.27560   2.29101   2.31221
  Beta virt. eigenvalues --    2.32053   2.33616   2.34711   2.36993   2.37225
  Beta virt. eigenvalues --    2.37958   2.38465   2.39312   2.40969   2.43173
  Beta virt. eigenvalues --    2.44469   2.45510   2.46530   2.47968   2.49495
  Beta virt. eigenvalues --    2.51907   2.52554   2.54305   2.55842   2.56555
  Beta virt. eigenvalues --    2.58285   2.58979   2.60485   2.62058   2.62338
  Beta virt. eigenvalues --    2.63941   2.65185   2.68122   2.69648   2.70392
  Beta virt. eigenvalues --    2.72021   2.73567   2.74921   2.75627   2.75949
  Beta virt. eigenvalues --    2.77739   2.78041   2.79722   2.82738   2.85216
  Beta virt. eigenvalues --    2.86398   2.88509   2.91222   2.93139   2.94788
  Beta virt. eigenvalues --    2.96128   2.96892   2.98807   3.02986   3.04127
  Beta virt. eigenvalues --    3.06256   3.10020   3.12949   3.15658   3.20233
  Beta virt. eigenvalues --    3.26725   3.29002   3.29825   3.35527   3.37882
  Beta virt. eigenvalues --    3.39386   3.41462   3.45920   3.49036   3.50849
  Beta virt. eigenvalues --    3.52620   3.56198   3.58125   3.61139   3.63689
  Beta virt. eigenvalues --    3.98545   4.10839   4.12717   4.25981   4.36956
  Beta virt. eigenvalues --    4.45153   4.49058   4.50904   4.51722   4.58030
  Beta virt. eigenvalues --    4.60342   4.65008   4.70720   4.79477   4.83347
  Beta virt. eigenvalues --    4.84799   4.91574  41.21227
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.009177  -0.942261   0.360226   0.449382   0.416877   0.100175
     2  C   -0.942261   7.748299   0.002795  -0.082361  -0.052138  -0.245885
     3  H    0.360226   0.002795   0.523703  -0.041886  -0.032229  -0.004572
     4  H    0.449382  -0.082361  -0.041886   0.529329  -0.019826  -0.001915
     5  H    0.416877  -0.052138  -0.032229  -0.019826   0.542743   0.010038
     6  N    0.100175  -0.245885  -0.004572  -0.001915   0.010038   7.479592
     7  H   -0.014111  -0.086047   0.000596   0.001491  -0.002242   0.385753
     8  H    0.026136  -0.030086   0.000933   0.000369   0.002421   0.276583
     9  C    0.079544  -0.676131  -0.010281  -0.006117  -0.006225   0.143417
    10  H   -0.142269   0.646465   0.017241  -0.016792  -0.009537  -0.119177
    11  O    0.034986  -0.100260  -0.004440   0.002040   0.006915   0.007582
    12  H   -0.024999   0.051189  -0.000316   0.003307   0.001880   0.004441
    13  O   -0.052502   0.035196   0.007523  -0.000607   0.000245  -0.040006
    14  H    0.001815   0.004432   0.000184   0.000288  -0.000078   0.020367
    15  C   -0.008102   0.018800  -0.000694   0.000113   0.000282   0.009488
    16  N   -0.002526   0.006344  -0.002844   0.000927   0.000486   0.019767
    17  H    0.000105   0.001260   0.000082  -0.000051  -0.000001  -0.000377
    18  H   -0.002414   0.012085  -0.000139   0.000138   0.000096   0.002824
    19  O   -0.001148  -0.001092  -0.000699   0.000092   0.000302   0.023572
    20  C    0.020129  -0.067053  -0.001684   0.001406  -0.000806  -0.011367
    21  H   -0.000450   0.000044  -0.000006   0.000011  -0.000008   0.001243
    22  C    0.014389   0.001839  -0.000150   0.000233   0.000116  -0.067337
    23  H   -0.002522   0.005620   0.000834  -0.000301  -0.000026  -0.000122
    24  O   -0.000277   0.001764   0.000045  -0.000008   0.000005  -0.000258
    25  H    0.000936  -0.004867  -0.000172   0.000059  -0.000019   0.000741
    26  H    0.000030   0.000901   0.000019   0.000001   0.000002  -0.000740
    27  Cu   0.107588   0.010333  -0.014542   0.007372  -0.001607  -0.389301
    28  Cl  -0.001638  -0.004866   0.002328  -0.000773   0.000052  -0.003613
               7          8          9         10         11         12
     1  C   -0.014111   0.026136   0.079544  -0.142269   0.034986  -0.024999
     2  C   -0.086047  -0.030086  -0.676131   0.646465  -0.100260   0.051189
     3  H    0.000596   0.000933  -0.010281   0.017241  -0.004440  -0.000316
     4  H    0.001491   0.000369  -0.006117  -0.016792   0.002040   0.003307
     5  H   -0.002242   0.002421  -0.006225  -0.009537   0.006915   0.001880
     6  N    0.385753   0.276583   0.143417  -0.119177   0.007582   0.004441
     7  H    0.426341  -0.043023   0.059751  -0.014132  -0.002569   0.004079
     8  H   -0.043023   0.397195  -0.015758   0.005410  -0.000955  -0.000794
     9  C    0.059751  -0.015758   5.770129  -0.150343   0.220914  -0.024045
    10  H   -0.014132   0.005410  -0.150343   0.606814   0.010902  -0.016072
    11  O   -0.002569  -0.000955   0.220914   0.010902   8.094471   0.193841
    12  H    0.004079  -0.000794  -0.024045  -0.016072   0.193841   0.409326
    13  O   -0.000785   0.001662   0.257139   0.013298  -0.059963   0.005714
    14  H   -0.004748  -0.001528  -0.005542   0.000982   0.000354  -0.000219
    15  C    0.034936  -0.007419   0.026135  -0.000790  -0.000960   0.000205
    16  N    0.000356  -0.010842  -0.018378   0.002716   0.000177  -0.000307
    17  H   -0.004613   0.001059  -0.000796   0.000218   0.000016  -0.000018
    18  H    0.000149  -0.000703  -0.004151   0.000857   0.000028  -0.000003
    19  O    0.004992  -0.001162  -0.002246  -0.000123  -0.000408  -0.000076
    20  C   -0.023434   0.006594  -0.064232  -0.005131   0.001726   0.000112
    21  H    0.001421  -0.000310   0.000074  -0.000081  -0.000025   0.000021
    22  C   -0.010859   0.004977  -0.009892   0.001031   0.000001  -0.000654
    23  H   -0.001188   0.000393  -0.001195   0.000533  -0.000017  -0.000020
    24  O    0.000035  -0.000070  -0.001668   0.000084  -0.000014  -0.000013
    25  H    0.000785   0.000166   0.000798  -0.000389   0.000025   0.000027
    26  H   -0.000143  -0.000001  -0.001191   0.000044  -0.000004  -0.000010
    27  Cu  -0.069934   0.045677  -0.217851  -0.005525  -0.023828  -0.011103
    28  Cl   0.002931   0.007489   0.039384   0.001116   0.002060   0.002138
              13         14         15         16         17         18
     1  C   -0.052502   0.001815  -0.008102  -0.002526   0.000105  -0.002414
     2  C    0.035196   0.004432   0.018800   0.006344   0.001260   0.012085
     3  H    0.007523   0.000184  -0.000694  -0.002844   0.000082  -0.000139
     4  H   -0.000607   0.000288   0.000113   0.000927  -0.000051   0.000138
     5  H    0.000245  -0.000078   0.000282   0.000486  -0.000001   0.000096
     6  N   -0.040006   0.020367   0.009488   0.019767  -0.000377   0.002824
     7  H   -0.000785  -0.004748   0.034936   0.000356  -0.004613   0.000149
     8  H    0.001662  -0.001528  -0.007419  -0.010842   0.001059  -0.000703
     9  C    0.257139  -0.005542   0.026135  -0.018378  -0.000796  -0.004151
    10  H    0.013298   0.000982  -0.000790   0.002716   0.000218   0.000857
    11  O   -0.059963   0.000354  -0.000960   0.000177   0.000016   0.000028
    12  H    0.005714  -0.000219   0.000205  -0.000307  -0.000018  -0.000003
    13  O    8.246522   0.016944  -0.022031   0.023290   0.000006   0.003388
    14  H    0.016944   1.065167  -0.389052   0.074692  -0.013773   0.014517
    15  C   -0.022031  -0.389052   8.585037   0.230247   0.314957   0.044626
    16  N    0.023290   0.074692   0.230247   7.621368  -0.012393   0.429699
    17  H    0.000006  -0.013773   0.314957  -0.012393   0.510743  -0.003474
    18  H    0.003388   0.014517   0.044626   0.429699  -0.003474   0.394257
    19  O    0.009917   0.018724   0.069109   0.061318  -0.003748   0.010242
    20  C   -0.008481  -0.095104  -1.856467  -0.668093   0.051210  -0.201072
    21  H   -0.001755  -0.043924   0.424488   0.024002  -0.020944   0.000711
    22  C    0.001671  -0.039865   0.255620   0.029665   0.004811   0.011738
    23  H    0.000355   0.005702  -0.013269   0.295484   0.000337  -0.018658
    24  O   -0.000114   0.007110  -0.035012   0.005071   0.001620  -0.001427
    25  H   -0.001187  -0.020745  -0.045702  -0.143693  -0.004937  -0.001415
    26  H    0.000114  -0.000073  -0.025001  -0.002512   0.001784   0.000092
    27  Cu  -0.042271  -0.078172   0.349564  -0.382638  -0.018549  -0.031971
    28  Cl   0.020691   0.091289  -1.359075   0.013616  -0.017089  -0.005444
              19         20         21         22         23         24
     1  C   -0.001148   0.020129  -0.000450   0.014389  -0.002522  -0.000277
     2  C   -0.001092  -0.067053   0.000044   0.001839   0.005620   0.001764
     3  H   -0.000699  -0.001684  -0.000006  -0.000150   0.000834   0.000045
     4  H    0.000092   0.001406   0.000011   0.000233  -0.000301  -0.000008
     5  H    0.000302  -0.000806  -0.000008   0.000116  -0.000026   0.000005
     6  N    0.023572  -0.011367   0.001243  -0.067337  -0.000122  -0.000258
     7  H    0.004992  -0.023434   0.001421  -0.010859  -0.001188   0.000035
     8  H   -0.001162   0.006594  -0.000310   0.004977   0.000393  -0.000070
     9  C   -0.002246  -0.064232   0.000074  -0.009892  -0.001195  -0.001668
    10  H   -0.000123  -0.005131  -0.000081   0.001031   0.000533   0.000084
    11  O   -0.000408   0.001726  -0.000025   0.000001  -0.000017  -0.000014
    12  H   -0.000076   0.000112   0.000021  -0.000654  -0.000020  -0.000013
    13  O    0.009917  -0.008481  -0.001755   0.001671   0.000355  -0.000114
    14  H    0.018724  -0.095104  -0.043924  -0.039865   0.005702   0.007110
    15  C    0.069109  -1.856467   0.424488   0.255620  -0.013269  -0.035012
    16  N    0.061318  -0.668093   0.024002   0.029665   0.295484   0.005071
    17  H   -0.003748   0.051210  -0.020944   0.004811   0.000337   0.001620
    18  H    0.010242  -0.201072   0.000711   0.011738  -0.018658  -0.001427
    19  O    8.218401  -0.359413   0.004406   0.346187   0.002462  -0.067654
    20  C   -0.359413  10.044392  -0.111307  -1.148286  -0.008475  -0.035127
    21  H    0.004406  -0.111307   0.481602  -0.002615   0.000610  -0.000684
    22  C    0.346187  -1.148286  -0.002615   6.070054  -0.000403   0.271866
    23  H    0.002462  -0.008475   0.000610  -0.000403   0.342076  -0.000182
    24  O   -0.067654  -0.035127  -0.000684   0.271866  -0.000182   8.036939
    25  H    0.005687   0.593531  -0.007600  -0.142273  -0.008353   0.013547
    26  H    0.007528   0.069054   0.000800  -0.027826   0.000999   0.193494
    27  Cu   0.064764  -0.477294   0.002263   0.037872   0.007329  -0.025988
    28  Cl  -0.022174   0.460113   0.009507  -0.058662   0.008878  -0.001487
              25         26         27         28
     1  C    0.000936   0.000030   0.107588  -0.001638
     2  C   -0.004867   0.000901   0.010333  -0.004866
     3  H   -0.000172   0.000019  -0.014542   0.002328
     4  H    0.000059   0.000001   0.007372  -0.000773
     5  H   -0.000019   0.000002  -0.001607   0.000052
     6  N    0.000741  -0.000740  -0.389301  -0.003613
     7  H    0.000785  -0.000143  -0.069934   0.002931
     8  H    0.000166  -0.000001   0.045677   0.007489
     9  C    0.000798  -0.001191  -0.217851   0.039384
    10  H   -0.000389   0.000044  -0.005525   0.001116
    11  O    0.000025  -0.000004  -0.023828   0.002060
    12  H    0.000027  -0.000010  -0.011103   0.002138
    13  O   -0.001187   0.000114  -0.042271   0.020691
    14  H   -0.020745  -0.000073  -0.078172   0.091289
    15  C   -0.045702  -0.025001   0.349564  -1.359075
    16  N   -0.143693  -0.002512  -0.382638   0.013616
    17  H   -0.004937   0.001784  -0.018549  -0.017089
    18  H   -0.001415   0.000092  -0.031971  -0.005444
    19  O    0.005687   0.007528   0.064764  -0.022174
    20  C    0.593531   0.069054  -0.477294   0.460113
    21  H   -0.007600   0.000800   0.002263   0.009507
    22  C   -0.142273  -0.027826   0.037872  -0.058662
    23  H   -0.008353   0.000999   0.007329   0.008878
    24  O    0.013547   0.193494  -0.025988  -0.001487
    25  H    0.606785  -0.009333   0.018988  -0.019789
    26  H   -0.009333   0.403932  -0.012544   0.001294
    27  Cu   0.018988  -0.012544  30.613094  -0.399144
    28  Cl  -0.019789   0.001294  -0.399144  18.012761
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.004969  -0.004222   0.000045  -0.000153   0.000204  -0.003773
     2  C   -0.004222   0.002516  -0.000409   0.000175   0.000147   0.005122
     3  H    0.000045  -0.000409   0.000112   0.000019  -0.000039   0.000244
     4  H   -0.000153   0.000175   0.000019   0.000057  -0.000054   0.000089
     5  H    0.000204   0.000147  -0.000039  -0.000054   0.000101  -0.000198
     6  N   -0.003773   0.005122   0.000244   0.000089  -0.000198   0.008492
     7  H    0.002167  -0.001246  -0.000102  -0.000080   0.000120  -0.005607
     8  H    0.000925  -0.001326  -0.000023  -0.000029   0.000046  -0.001485
     9  C    0.003378   0.001797  -0.000164  -0.000026  -0.000007  -0.008434
    10  H   -0.001877   0.000609   0.000065   0.000060  -0.000143   0.001876
    11  O    0.000134  -0.000804   0.000008   0.000009  -0.000014   0.000142
    12  H    0.000857  -0.000446  -0.000045  -0.000010   0.000100  -0.000291
    13  O   -0.001789   0.001143   0.000055   0.000043  -0.000086   0.002016
    14  H   -0.002458   0.001920   0.000083   0.000057  -0.000095   0.009121
    15  C    0.003826  -0.001622  -0.000144  -0.000115   0.000115  -0.024372
    16  N   -0.000317   0.000328   0.000032   0.000003  -0.000030  -0.001215
    17  H    0.000066  -0.000122   0.000000   0.000004   0.000001  -0.000242
    18  H    0.000156   0.000024  -0.000021  -0.000003   0.000007  -0.001100
    19  O    0.000166   0.000009  -0.000024  -0.000002   0.000003  -0.001034
    20  C   -0.002481   0.001652   0.000079   0.000049  -0.000059   0.014964
    21  H    0.000053  -0.000081   0.000000  -0.000004   0.000001  -0.000278
    22  C    0.001122  -0.002121   0.000031  -0.000020   0.000017  -0.003179
    23  H   -0.000251   0.000094   0.000036   0.000006  -0.000013   0.000968
    24  O    0.000000   0.000015  -0.000001   0.000000   0.000000  -0.000027
    25  H    0.000075  -0.000098  -0.000010  -0.000001   0.000003  -0.000349
    26  H    0.000007  -0.000009   0.000000   0.000000   0.000000  -0.000019
    27  Cu   0.001276  -0.002624   0.000051  -0.000172  -0.000021  -0.004989
    28  Cl   0.000250  -0.002437   0.000069   0.000092  -0.000024   0.006944
               7          8          9         10         11         12
     1  C    0.002167   0.000925   0.003378  -0.001877   0.000134   0.000857
     2  C   -0.001246  -0.001326   0.001797   0.000609  -0.000804  -0.000446
     3  H   -0.000102  -0.000023  -0.000164   0.000065   0.000008  -0.000045
     4  H   -0.000080  -0.000029  -0.000026   0.000060   0.000009  -0.000010
     5  H    0.000120   0.000046  -0.000007  -0.000143  -0.000014   0.000100
     6  N   -0.005607  -0.001485  -0.008434   0.001876   0.000142  -0.000291
     7  H    0.002869   0.000780   0.004333  -0.001251  -0.000157   0.000296
     8  H    0.000780   0.000324   0.000235  -0.000223  -0.000009   0.000012
     9  C    0.004333   0.000235   0.003601  -0.000883  -0.000578   0.000038
    10  H   -0.001251  -0.000223  -0.000883   0.001119   0.000078  -0.000373
    11  O   -0.000157  -0.000009  -0.000578   0.000078   0.000077   0.000005
    12  H    0.000296   0.000012   0.000038  -0.000373   0.000005   0.000242
    13  O   -0.001037  -0.000305  -0.004029   0.000678   0.000183  -0.000275
    14  H   -0.008104  -0.000611  -0.009815   0.001428   0.000263  -0.000332
    15  C    0.020326   0.002154   0.024351  -0.002452  -0.000252   0.000442
    16  N   -0.001793   0.000262  -0.002874   0.000171   0.000024  -0.000028
    17  H    0.000427  -0.000095  -0.000035  -0.000021  -0.000001   0.000002
    18  H    0.000619   0.000136   0.000446  -0.000086  -0.000009   0.000012
    19  O    0.000412   0.000088   0.001161  -0.000075  -0.000017   0.000025
    20  C   -0.007975  -0.001126  -0.007849   0.000969   0.000131  -0.000168
    21  H   -0.000023   0.000067   0.000212  -0.000026  -0.000003   0.000007
    22  C    0.001668   0.000103   0.001458  -0.000278  -0.000004   0.000068
    23  H   -0.000638  -0.000145  -0.000771   0.000098   0.000008  -0.000019
    24  O    0.000001  -0.000002  -0.000020   0.000000   0.000000   0.000000
    25  H    0.000654   0.000021   0.000637  -0.000042  -0.000003   0.000007
    26  H    0.000030   0.000000   0.000035  -0.000002   0.000000   0.000001
    27  Cu   0.004988   0.002205   0.010429  -0.001051   0.000795   0.000259
    28  Cl  -0.004194  -0.001843  -0.012260   0.000212  -0.000074  -0.000111
              13         14         15         16         17         18
     1  C   -0.001789  -0.002458   0.003826  -0.000317   0.000066   0.000156
     2  C    0.001143   0.001920  -0.001622   0.000328  -0.000122   0.000024
     3  H    0.000055   0.000083  -0.000144   0.000032   0.000000  -0.000021
     4  H    0.000043   0.000057  -0.000115   0.000003   0.000004  -0.000003
     5  H   -0.000086  -0.000095   0.000115  -0.000030   0.000001   0.000007
     6  N    0.002016   0.009121  -0.024372  -0.001215  -0.000242  -0.001100
     7  H   -0.001037  -0.008104   0.020326  -0.001793   0.000427   0.000619
     8  H   -0.000305  -0.000611   0.002154   0.000262  -0.000095   0.000136
     9  C   -0.004029  -0.009815   0.024351  -0.002874  -0.000035   0.000446
    10  H    0.000678   0.001428  -0.002452   0.000171  -0.000021  -0.000086
    11  O    0.000183   0.000263  -0.000252   0.000024  -0.000001  -0.000009
    12  H   -0.000275  -0.000332   0.000442  -0.000028   0.000002   0.000012
    13  O    0.003674   0.003794  -0.005007  -0.000183  -0.000061  -0.000102
    14  H    0.003794   0.003550  -0.247411   0.022978   0.006335  -0.003354
    15  C   -0.005007  -0.247411   2.581426  -0.100787   0.005682   0.013854
    16  N   -0.000183   0.022978  -0.100787   0.031328   0.001201  -0.003467
    17  H   -0.000061   0.006335   0.005682   0.001201  -0.037755   0.000044
    18  H   -0.000102  -0.003354   0.013854  -0.003467   0.000044  -0.000285
    19  O   -0.000367  -0.005817   0.019791  -0.003744   0.000281   0.000343
    20  C    0.004262   0.087432  -0.542762   0.048266  -0.005888  -0.004321
    21  H   -0.000051   0.011406  -0.051439   0.000687   0.002302  -0.000154
    22  C   -0.002652  -0.004874   0.070626   0.009461  -0.000744   0.000542
    23  H    0.000126   0.004608  -0.015778   0.005652  -0.000156  -0.000343
    24  O   -0.000015   0.000131   0.001297  -0.000370  -0.000079   0.000028
    25  H   -0.000005  -0.020846   0.054031  -0.016739   0.001377   0.002129
    26  H   -0.000015  -0.001429   0.004756  -0.000102  -0.000043   0.000060
    27  Cu   0.000209  -0.028275   0.144282  -0.020043  -0.000034   0.002646
    28  Cl  -0.004472   0.127823  -1.155991   0.039171  -0.009679  -0.006897
              19         20         21         22         23         24
     1  C    0.000166  -0.002481   0.000053   0.001122  -0.000251   0.000000
     2  C    0.000009   0.001652  -0.000081  -0.002121   0.000094   0.000015
     3  H   -0.000024   0.000079   0.000000   0.000031   0.000036  -0.000001
     4  H   -0.000002   0.000049  -0.000004  -0.000020   0.000006   0.000000
     5  H    0.000003  -0.000059   0.000001   0.000017  -0.000013   0.000000
     6  N   -0.001034   0.014964  -0.000278  -0.003179   0.000968  -0.000027
     7  H    0.000412  -0.007975  -0.000023   0.001668  -0.000638   0.000001
     8  H    0.000088  -0.001126   0.000067   0.000103  -0.000145  -0.000002
     9  C    0.001161  -0.007849   0.000212   0.001458  -0.000771  -0.000020
    10  H   -0.000075   0.000969  -0.000026  -0.000278   0.000098   0.000000
    11  O   -0.000017   0.000131  -0.000003  -0.000004   0.000008   0.000000
    12  H    0.000025  -0.000168   0.000007   0.000068  -0.000019   0.000000
    13  O   -0.000367   0.004262  -0.000051  -0.002652   0.000126  -0.000015
    14  H   -0.005817   0.087432   0.011406  -0.004874   0.004608   0.000131
    15  C    0.019791  -0.542762  -0.051439   0.070626  -0.015778   0.001297
    16  N   -0.003744   0.048266   0.000687   0.009461   0.005652  -0.000370
    17  H    0.000281  -0.005888   0.002302  -0.000744  -0.000156  -0.000079
    18  H    0.000343  -0.004321  -0.000154   0.000542  -0.000343   0.000028
    19  O   -0.003589  -0.010822  -0.000010   0.005280  -0.000762  -0.000212
    20  C   -0.010822   0.195225   0.017810  -0.033284   0.005205  -0.000234
    21  H   -0.000010   0.017810  -0.008771   0.001099   0.000189   0.000001
    22  C    0.005280  -0.033284   0.001099   0.032097   0.000940  -0.000681
    23  H   -0.000762   0.005205   0.000189   0.000940  -0.000380  -0.000033
    24  O   -0.000212  -0.000234   0.000001  -0.000681  -0.000033   0.001626
    25  H    0.001764  -0.059007  -0.001462   0.001309  -0.004773   0.000437
    26  H    0.000115  -0.004702   0.000084   0.000702  -0.000164   0.000064
    27  Cu   0.003217  -0.038603  -0.004995  -0.014111  -0.004144   0.000137
    28  Cl  -0.007358   0.270609   0.022357  -0.048270   0.006780   0.000026
              25         26         27         28
     1  C    0.000075   0.000007   0.001276   0.000250
     2  C   -0.000098  -0.000009  -0.002624  -0.002437
     3  H   -0.000010   0.000000   0.000051   0.000069
     4  H   -0.000001   0.000000  -0.000172   0.000092
     5  H    0.000003   0.000000  -0.000021  -0.000024
     6  N   -0.000349  -0.000019  -0.004989   0.006944
     7  H    0.000654   0.000030   0.004988  -0.004194
     8  H    0.000021   0.000000   0.002205  -0.001843
     9  C    0.000637   0.000035   0.010429  -0.012260
    10  H   -0.000042  -0.000002  -0.001051   0.000212
    11  O   -0.000003   0.000000   0.000795  -0.000074
    12  H    0.000007   0.000001   0.000259  -0.000111
    13  O   -0.000005  -0.000015   0.000209  -0.004472
    14  H   -0.020846  -0.001429  -0.028275   0.127823
    15  C    0.054031   0.004756   0.144282  -1.155991
    16  N   -0.016739  -0.000102  -0.020043   0.039171
    17  H    0.001377  -0.000043  -0.000034  -0.009679
    18  H    0.002129   0.000060   0.002646  -0.006897
    19  O    0.001764   0.000115   0.003217  -0.007358
    20  C   -0.059007  -0.004702  -0.038603   0.270609
    21  H   -0.001462   0.000084  -0.004995   0.022357
    22  C    0.001309   0.000702  -0.014111  -0.048270
    23  H   -0.004773  -0.000164  -0.004144   0.006780
    24  O    0.000437   0.000064   0.000137   0.000026
    25  H    0.078572   0.001179   0.011979  -0.018568
    26  H    0.001179   0.000265   0.000174  -0.001328
    27  Cu   0.011979   0.000174   0.026526  -0.048466
    28  Cl  -0.018568  -0.001328  -0.048466   1.126024
 Mulliken charges and spin densities:
               1          2
     1  C   -0.426274   0.002352
     2  C   -0.254318  -0.002015
     3  H    0.198144  -0.000053
     4  H    0.174080  -0.000004
     5  H    0.142283   0.000081
     6  N   -0.600914  -0.006614
     7  H    0.354210   0.007482
     8  H    0.335585   0.000135
     9  C    0.618757   0.004369
    10  H    0.172649  -0.001420
    11  O   -0.382598  -0.000067
    12  H    0.402370   0.000271
    13  O   -0.413972  -0.004267
    14  H    0.370256  -0.052493
    15  C   -0.600032   0.798827
    16  N   -0.594998   0.007870
    17  H    0.212556  -0.037232
    18  H    0.345425   0.000906
    19  O   -0.387762  -0.001177
    20  C   -0.105441  -0.072627
    21  H    0.238506  -0.011022
    22  C    0.456751   0.016308
    23  H    0.383119  -0.003657
    24  O   -0.361596   0.002089
    25  H    0.168398   0.032271
    26  H    0.399290  -0.000342
    27  Cu  -0.062581   0.041643
    28  Cl   0.218107   0.278387
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.088233   0.002376
     2  C   -0.081669  -0.003436
     6  N    0.088882   0.001003
     9  C    0.618757   0.004369
    11  O    0.019772   0.000204
    13  O   -0.413972  -0.004267
    15  C   -0.148970   0.750573
    16  N    0.133547   0.005119
    19  O   -0.387762  -0.001177
    20  C    0.062957  -0.040356
    22  C    0.456751   0.016308
    24  O    0.037693   0.001747
    27  Cu  -0.062581   0.041643
    28  Cl   0.588363   0.225894
 APT charges:
               1
     1  C    0.038199
     2  C    0.242284
     3  H    0.028349
     4  H    0.013015
     5  H    0.019408
     6  N   -0.546272
     7  H    0.185957
     8  H    0.162888
     9  C    1.245526
    10  H   -0.044463
    11  O   -0.785278
    12  H    0.346478
    13  O   -0.858515
    14  H    0.354655
    15  C   -0.057037
    16  N   -0.486831
    17  H    0.026134
    18  H    0.180141
    19  O   -0.734682
    20  C    0.222102
    21  H    0.039497
    22  C    1.158824
    23  H    0.182543
    24  O   -0.759263
    25  H   -0.055797
    26  H    0.357911
    27  Cu   0.731300
    28  Cl  -0.207074
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.098971
     2  C    0.197822
     6  N   -0.197427
     9  C    1.245526
    11  O   -0.438800
    13  O   -0.858515
    15  C    0.008594
    16  N   -0.124147
    19  O   -0.734682
    20  C    0.166305
    22  C    1.158824
    24  O   -0.401351
    27  Cu   0.731300
    28  Cl   0.147580
 Electronic spatial extent (au):  <R**2>=           3756.2826
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.7384    Y=             -6.7951    Z=              4.1179  Tot=              8.1334
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.1836   YY=            -94.4034   ZZ=            -85.0979
   XY=              1.4096   XZ=              2.0707   YZ=              1.0712
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             44.3780   YY=            -26.8418   ZZ=            -17.5363
   XY=              1.4096   XZ=              2.0707   YZ=              1.0712
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -5.8382  YYY=            -23.3464  ZZZ=             22.0107  XYY=              3.8314
  XXY=              0.4083  XXZ=             15.2550  XZZ=             11.1750  YZZ=             -8.2007
  YYZ=             10.6133  XYZ=              0.8269
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1988.3902 YYYY=           -750.2245 ZZZZ=           -553.1986 XXXY=             64.6298
 XXXZ=            102.5699 YYYX=            -12.1015 YYYZ=             -3.2020 ZZZX=             24.4197
 ZZZY=            -12.3382 XXYY=           -672.6414 XXZZ=           -579.8458 YYZZ=           -216.2475
 XXYZ=             22.7729 YYXZ=             -4.1253 ZZXY=             14.2168
 N-N= 1.629489295698D+03 E-N=-9.773101418213D+03  KE= 2.741587593675D+03
  Exact polarizability: 152.682   1.965 102.629   2.934  -0.588 102.317
 Approx polarizability: 164.148   2.781 126.278   5.585   0.320 124.724
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.01099       0.00392       0.00367
     2  C(13)             -0.00006      -0.06764      -0.02414      -0.02256
     3  H(1)               0.00001       0.03544       0.01265       0.01182
     4  H(1)               0.00000       0.00015       0.00005       0.00005
     5  H(1)               0.00002       0.07105       0.02535       0.02370
     6  N(14)              0.00224       0.72445       0.25850       0.24165
     7  H(1)              -0.00013      -0.59560      -0.21252      -0.19867
     8  H(1)               0.00003       0.15074       0.05379       0.05028
     9  C(13)             -0.00010      -0.11539      -0.04117      -0.03849
    10  H(1)               0.00000      -0.00632      -0.00226      -0.00211
    11  O(17)              0.00000      -0.00124      -0.00044      -0.00041
    12  H(1)               0.00000       0.01479       0.00528       0.00493
    13  O(17)              0.00084      -0.51115      -0.18239      -0.17050
    14  H(1)              -0.03100    -138.56749     -49.44432     -46.22114
    15  C(13)              0.48810     548.71302     195.79444     183.03096
    16  N(14)              0.00303       0.97968       0.34957       0.32679
    17  H(1)              -0.01106     -49.42157     -17.63485     -16.48526
    18  H(1)              -0.00025      -1.13637      -0.40549      -0.37905
    19  O(17)             -0.00092       0.55473       0.19794       0.18504
    20  C(13)             -0.01108     -12.46009      -4.44607      -4.15624
    21  H(1)              -0.00492     -22.01242      -7.85458      -7.34255
    22  C(13)              0.00421       4.73055       1.68798       1.57794
    23  H(1)              -0.00057      -2.56760      -0.91618      -0.85646
    24  O(17)              0.00035      -0.21333      -0.07612      -0.07116
    25  H(1)               0.01523      68.06263      24.28644      22.70325
    26  H(1)               0.00000       0.00929       0.00331       0.00310
    27  Cu(63)            -0.01183     -14.02765      -5.00541      -4.67912
    28  Cl(35)             0.67623     296.50033     105.79869      98.90186
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000828     -0.000571     -0.000257
     2   Atom        0.002033     -0.001259     -0.000774
     3   Atom        0.000534     -0.000430     -0.000105
     4   Atom        0.000620     -0.000535     -0.000085
     5   Atom        0.000627     -0.000356     -0.000271
     6   Atom        0.002030     -0.003125      0.001095
     7   Atom        0.003851     -0.004599      0.000748
     8   Atom        0.001009     -0.001677      0.000668
     9   Atom        0.002014     -0.000512     -0.001502
    10   Atom        0.002011     -0.001129     -0.000882
    11   Atom        0.001234     -0.000221     -0.001013
    12   Atom        0.000909     -0.000352     -0.000556
    13   Atom        0.000615      0.002003     -0.002617
    14   Atom        0.268293     -0.168997     -0.099296
    15   Atom        0.583477     -0.383926     -0.199551
    16   Atom        0.012543     -0.015655      0.003112
    17   Atom       -0.012183      0.047619     -0.035436
    18   Atom       -0.003297     -0.005792      0.009089
    19   Atom        0.002167      0.010782     -0.012949
    20   Atom       -0.023079     -0.012499      0.035578
    21   Atom        0.038000     -0.045904      0.007904
    22   Atom       -0.009063      0.015805     -0.006742
    23   Atom       -0.002469     -0.003603      0.006072
    24   Atom       -0.004411      0.005368     -0.000957
    25   Atom        0.000320     -0.005345      0.005025
    26   Atom        0.000008      0.002513     -0.002521
    27   Atom        0.024849     -0.003717     -0.021132
    28   Atom        1.792374     -1.131429     -0.660945
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000342     -0.000696      0.000193
     2   Atom       -0.000636     -0.001164      0.000336
     3   Atom       -0.000483     -0.000749      0.000359
     4   Atom       -0.000082     -0.000684      0.000067
     5   Atom       -0.000302     -0.000402      0.000129
     6   Atom       -0.001633     -0.004809      0.001968
     7   Atom        0.001505     -0.005860     -0.000388
     8   Atom        0.000269     -0.002232     -0.000242
     9   Atom       -0.001633     -0.000414      0.000097
    10   Atom       -0.000063     -0.000707      0.000057
    11   Atom       -0.000935      0.000005     -0.000251
    12   Atom       -0.000561     -0.000010      0.000020
    13   Atom       -0.004134     -0.001079      0.001921
    14   Atom        0.047882      0.199607      0.016896
    15   Atom       -0.117987      0.458501     -0.060101
    16   Atom        0.000689     -0.009048      0.004174
    17   Atom       -0.023511      0.020564     -0.030095
    18   Atom        0.001644     -0.004624     -0.002678
    19   Atom       -0.002253     -0.000568     -0.001264
    20   Atom        0.005481      0.009615      0.023599
    21   Atom        0.012179     -0.031526     -0.018367
    22   Atom       -0.000102      0.000980      0.010073
    23   Atom       -0.000099     -0.001574      0.002501
    24   Atom        0.004381      0.003307      0.007558
    25   Atom       -0.000577      0.005942      0.007452
    26   Atom        0.003990      0.001238      0.001089
    27   Atom       -0.022565      0.003002      0.021447
    28   Atom        0.590531      1.327075      0.263207
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.089    -0.032    -0.030  0.0351  0.9246 -0.3793
     1 C(13)  Bbb    -0.0006    -0.079    -0.028    -0.026  0.4786  0.3176  0.8186
              Bcc     0.0013     0.168     0.060     0.056  0.8773 -0.2103 -0.4313
 
              Baa    -0.0014    -0.192    -0.069    -0.064  0.0270  0.9088 -0.4163
     2 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052  0.3832  0.3752  0.8440
              Bcc     0.0026     0.347     0.124     0.116  0.9233 -0.1824 -0.3381
 
              Baa    -0.0007    -0.353    -0.126    -0.118  0.0016  0.8413 -0.5406
     3 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104  0.6233  0.4219  0.6584
              Bcc     0.0012     0.664     0.237     0.222  0.7820 -0.3380 -0.5237
 
              Baa    -0.0005    -0.292    -0.104    -0.097 -0.1038  0.9510 -0.2913
     4 H(1)   Bbb    -0.0005    -0.266    -0.095    -0.089  0.5137  0.3020  0.8030
              Bcc     0.0010     0.557     0.199     0.186  0.8517 -0.0663 -0.5199
 
              Baa    -0.0005    -0.240    -0.086    -0.080  0.0562  0.8647 -0.4992
     5 H(1)   Bbb    -0.0004    -0.223    -0.080    -0.075  0.4295  0.4304  0.7939
              Bcc     0.0009     0.464     0.165     0.155  0.9013 -0.2590 -0.3472
 
              Baa    -0.0039    -0.152    -0.054    -0.051 -0.1549  0.8609 -0.4845
     6 N(14)  Bbb    -0.0031    -0.119    -0.042    -0.040  0.6841  0.4473  0.5761
              Bcc     0.0070     0.271     0.097     0.090  0.7128 -0.2422 -0.6582
 
              Baa    -0.0050    -2.690    -0.960    -0.897 -0.3373  0.8984 -0.2811
     7 H(1)   Bbb    -0.0035    -1.854    -0.662    -0.618  0.5104  0.4254  0.7473
              Bcc     0.0085     4.544     1.622     1.516  0.7911  0.1086 -0.6020
 
              Baa    -0.0017    -0.909    -0.324    -0.303 -0.0669  0.9970  0.0387
     8 H(1)   Bbb    -0.0014    -0.747    -0.266    -0.249  0.6785  0.0170  0.7344
              Bcc     0.0031     1.656     0.591     0.552  0.7316  0.0754 -0.6776
 
              Baa    -0.0016    -0.211    -0.075    -0.071  0.2292  0.2667  0.9361
     9 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.3835  0.8592 -0.3387
              Bcc     0.0029     0.383     0.137     0.128  0.8946 -0.4367 -0.0947
 
              Baa    -0.0011    -0.612    -0.218    -0.204 -0.0644  0.9269 -0.3698
    10 H(1)   Bbb    -0.0010    -0.549    -0.196    -0.183  0.2174  0.3747  0.9013
              Bcc     0.0022     1.161     0.414     0.387  0.9740 -0.0223 -0.2256
 
              Baa    -0.0011     0.082     0.029     0.027  0.1624  0.4151  0.8951
    11 O(17)  Bbb    -0.0006     0.041     0.015     0.014  0.4140  0.7948 -0.4437
              Bcc     0.0017    -0.123    -0.044    -0.041  0.8957 -0.4426  0.0428
 
              Baa    -0.0006    -0.308    -0.110    -0.103  0.2820  0.7566 -0.5900
    12 H(1)   Bbb    -0.0005    -0.291    -0.104    -0.097  0.2173  0.5486  0.8074
              Bcc     0.0011     0.599     0.214     0.200  0.9345 -0.3559 -0.0097
 
              Baa    -0.0034     0.249     0.089     0.083 -0.3215 -0.5222  0.7899
    13 O(17)  Bbb    -0.0026     0.188     0.067     0.063  0.7175  0.4100  0.5631
              Bcc     0.0060    -0.437    -0.156    -0.146 -0.6179  0.7478  0.2429
 
              Baa    -0.1878  -100.222   -35.762   -33.430 -0.4100  0.2571  0.8751
    14 H(1)   Bbb    -0.1728   -92.218   -32.906   -30.761  0.0193  0.9617 -0.2734
              Bcc     0.3607   192.440    68.667    64.191  0.9119  0.0952  0.3992
 
              Baa    -0.4128   -55.396   -19.767   -18.478 -0.3601  0.3383  0.8694
    15 C(13)  Bbb    -0.3967   -53.238   -18.997   -17.758  0.2367  0.9346 -0.2656
              Bcc     0.8095   108.633    38.763    36.236  0.9024 -0.1102  0.4166
 
              Baa    -0.0168    -0.648    -0.231    -0.216 -0.0988  0.9640 -0.2470
    16 N(14)  Bbb    -0.0013    -0.051    -0.018    -0.017  0.5186  0.2617  0.8140
              Bcc     0.0181     0.698     0.249     0.233  0.8493 -0.0477 -0.5258
 
              Baa    -0.0502   -26.778    -9.555    -8.932 -0.3740  0.1894  0.9079
    17 H(1)   Bbb    -0.0177    -9.424    -3.363    -3.143  0.8619  0.4325  0.2648
              Bcc     0.0679    36.202    12.918    12.076 -0.3425  0.8815 -0.3250
 
              Baa    -0.0066    -3.533    -1.261    -1.179 -0.3994  0.9160  0.0386
    18 H(1)   Bbb    -0.0046    -2.431    -0.867    -0.811  0.8600  0.3597  0.3620
              Bcc     0.0112     5.964     2.128     1.989 -0.3177 -0.1778  0.9314
 
              Baa    -0.0130     0.944     0.337     0.315  0.0457  0.0572  0.9973
    19 O(17)  Bbb     0.0017    -0.120    -0.043    -0.040  0.9710  0.2319 -0.0578
              Bcc     0.0114    -0.824    -0.294    -0.275 -0.2346  0.9711 -0.0450
 
              Baa    -0.0254    -3.410    -1.217    -1.138  0.9065 -0.4217  0.0203
    20 C(13)  Bbb    -0.0215    -2.889    -1.031    -0.964  0.3928  0.8247 -0.4069
              Bcc     0.0469     6.300     2.248     2.101  0.1549  0.3768  0.9132
 
              Baa    -0.0517   -27.559    -9.834    -9.193 -0.0323  0.9598  0.2789
    21 H(1)   Bbb    -0.0100    -5.351    -1.909    -1.785  0.5732 -0.2108  0.7918
              Bcc     0.0617    32.909    11.743    10.977  0.8188  0.1855 -0.5433
 
              Baa    -0.0110    -1.482    -0.529    -0.494 -0.4334 -0.3180  0.8432
    22 C(13)  Bbb    -0.0086    -1.155    -0.412    -0.385  0.9011 -0.1621  0.4021
              Bcc     0.0197     2.637     0.941     0.880  0.0088  0.9341  0.3568
 
              Baa    -0.0043    -2.273    -0.811    -0.758 -0.1730  0.9509 -0.2566
    23 H(1)   Bbb    -0.0027    -1.429    -0.510    -0.476  0.9713  0.2078  0.1154
              Bcc     0.0069     3.701     1.321     1.235 -0.1630  0.2292  0.9596
 
              Baa    -0.0064     0.465     0.166     0.155  0.7808  0.1047 -0.6160
    24 O(17)  Bbb    -0.0058     0.418     0.149     0.139 -0.5406  0.6075 -0.5820
              Bcc     0.0122    -0.883    -0.315    -0.295  0.3133  0.7874  0.5309
 
              Baa    -0.0104    -5.534    -1.975    -1.846  0.3269  0.7950 -0.5109
    25 H(1)   Bbb    -0.0009    -0.499    -0.178    -0.166  0.8416 -0.4909 -0.2254
              Bcc     0.0113     6.032     2.152     2.012  0.4300  0.3563  0.8295
 
              Baa    -0.0032    -1.722    -0.614    -0.574  0.6762 -0.3466 -0.6501
    26 H(1)   Bbb    -0.0025    -1.349    -0.481    -0.450  0.4450 -0.5111  0.7353
              Bcc     0.0058     3.071     1.096     1.024  0.5871  0.7865  0.1913
 
              Baa    -0.0395    -5.587    -1.994    -1.864 -0.2488 -0.6089  0.7532
    27 Cu(63) Bbb     0.0010     0.148     0.053     0.050  0.4838  0.5956  0.6413
              Bcc     0.0384     5.439     1.941     1.814  0.8391 -0.5239 -0.1464
 
              Baa    -1.2494   -65.389   -23.332   -21.811  0.0545  0.8599 -0.5076
    28 Cl(35) Bbb    -1.2390   -64.846   -23.139   -21.630 -0.4287  0.4792  0.7659
              Bcc     2.4883   130.234    46.471    43.441  0.9018  0.1758  0.3947
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 15:01:40 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 15:01:42 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 15:01:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 15:05:33 2021, MaxMem=  4294967296 cpu:      3698.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.83944490D-01-2.67338653D+00 1.62011940D+00
 Polarizability= 1.52682420D+02 1.96518248D+00 1.02628960D+02
                 2.93350645D+00-5.87725884D-01 1.02316666D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000602913    0.001455910   -0.000584698
      2        6           0.001411443   -0.000954025    0.000074378
      3        1           0.000332575    0.000225446    0.000471926
      4        1          -0.000104333    0.000105869   -0.000160313
      5        1          -0.000015597   -0.000168758    0.000355803
      6        7          -0.001330993    0.006292092   -0.000892516
      7        1          -0.011026533    0.000593116   -0.003127748
      8        1           0.000390647   -0.000226018   -0.000606640
      9        6           0.013100213   -0.001170330   -0.003795035
     10        1          -0.001113183   -0.000013250    0.000404245
     11        8          -0.007460754   -0.001687127    0.004397266
     12        1           0.000672938   -0.000283287   -0.000314541
     13        8          -0.011194962   -0.001938007    0.004837654
     14        1           0.543175375   -0.305699074   -0.170024861
     15        6           0.275502338    0.009762852   -0.134458017
     16        7           0.008713295    0.014456198   -0.002193192
     17        1           0.000579844   -0.003276929    0.001505278
     18        1           0.003574018    0.001715999   -0.004172720
     19        8           0.033318990   -0.005715733   -0.004471983
     20        6           0.006426456   -0.000920556   -0.003587072
     21        1          -0.004850573   -0.002093226    0.005434593
     22        6          -0.028698193   -0.019253744    0.010114836
     23        1          -0.005251821   -0.002986658    0.000858077
     24        8           0.016716317   -0.001548734   -0.000322977
     25        1           0.002246639    0.001878597    0.000252424
     26        1           0.000258207   -0.002133101   -0.000284169
     27       29          -0.049855849   -0.021487685   -0.025831901
     28       17          -0.786119417    0.335070163    0.326121902
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.786119417 RMS     0.127033115
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 15:05:34 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.514001958 RMS     0.056989179
 Search for a local minimum.
 Step number   1 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56989D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.35958  -0.16254  -0.00744  -0.00462  -0.00119
     Eigenvalues ---    0.00242   0.00313   0.00375   0.00632   0.01116
     Eigenvalues ---    0.01213   0.01340   0.01560   0.01988   0.02811
     Eigenvalues ---    0.03143   0.03488   0.03712   0.04089   0.04118
     Eigenvalues ---    0.04554   0.04678   0.04709   0.04892   0.05093
     Eigenvalues ---    0.05265   0.05719   0.05945   0.05985   0.06712
     Eigenvalues ---    0.07640   0.08444   0.09668   0.11907   0.12546
     Eigenvalues ---    0.13102   0.14055   0.14387   0.15407   0.15614
     Eigenvalues ---    0.16121   0.16386   0.16571   0.17014   0.18321
     Eigenvalues ---    0.18749   0.18977   0.19190   0.22154   0.22987
     Eigenvalues ---    0.25599   0.25910   0.26588   0.27814   0.30795
     Eigenvalues ---    0.31604   0.32306   0.33967   0.34394   0.35794
     Eigenvalues ---    0.36060   0.36165   0.36233   0.36880   0.39447
     Eigenvalues ---    0.39762   0.46871   0.47646   0.48265   0.48659
     Eigenvalues ---    0.51690   0.54799   0.56245   0.56403   0.83418
     Eigenvalues ---    0.89669   1.40252   1.42164
 Eigenvalue     1 is  -3.60D-01 should be greater than     0.000000 Eigenvector:
                          A47       A22       A23       A21       R19
   1                   -0.68389  -0.51511   0.25394   0.19418  -0.15603
                          A29       A28       A33       A46       R14
   1                   -0.15268   0.10647   0.08631  -0.08556   0.08106
 Eigenvalue     2 is  -1.63D-01 should be greater than     0.000000 Eigenvector:
                          D63       D61       D29       D28       D30
   1                   -0.47651  -0.36749   0.30621   0.29067   0.28400
                          R14       A21       R19       A23       D62
   1                    0.25020   0.24441  -0.17277  -0.16704   0.15005
 Eigenvalue     3 is  -7.44D-03 should be greater than     0.000000 Eigenvector:
                          D24       D25       D27       D26       D13
   1                    0.50196   0.44450  -0.42880  -0.42363  -0.18182
                          D12       D11       D15       D10       D14
   1                   -0.16930  -0.15580  -0.15009  -0.14328  -0.13757
 Eigenvalue     4 is  -4.62D-03 should be greater than     0.000000 Eigenvector:
                          D51       A45       D27       D26       D62
   1                   -0.52367   0.50408  -0.33979  -0.18750   0.17817
                          D61       D19       D17       R13       D21
   1                    0.17736   0.16879   0.16618  -0.16479   0.15787
 Eigenvalue     5 is  -1.19D-03 should be greater than     0.000000 Eigenvector:
                          D17       D21       D19       D11       D15
   1                   -0.32210  -0.31735  -0.31625   0.27480   0.26445
                          D16       D10       D20       D18       D13
   1                   -0.26058   0.25909  -0.25583  -0.25473   0.25313
 RFO step:  Lambda=-3.60252837D-01 EMin=-3.59577175D-01
 I=     1 Eig=   -3.60D-01 Dot1= -3.71D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.63D-01 Dot1=  1.13D-03
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -7.44D-03 Dot1= -5.76D-04
 I=     3 Stepn= -1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  5.41D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.48D-03.
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.09711859 RMS(Int)=  0.01735614
 Iteration  2 RMS(Cart)=  0.01757517 RMS(Int)=  0.01173779
 Iteration  3 RMS(Cart)=  0.00239811 RMS(Int)=  0.01164121
 Iteration  4 RMS(Cart)=  0.00030273 RMS(Int)=  0.01163997
 Iteration  5 RMS(Cart)=  0.00003642 RMS(Int)=  0.01163995
 Iteration  6 RMS(Cart)=  0.00000437 RMS(Int)=  0.01163995
 Iteration  7 RMS(Cart)=  0.00000052 RMS(Int)=  0.01163995
 ITry= 1 IFail=0 DXMaxC= 5.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89123  -0.00103   0.00000  -0.00063  -0.00063   2.89060
    R2        2.05268  -0.00021   0.00000  -0.00002  -0.00002   2.05266
    R3        2.05174   0.00020   0.00000   0.00002   0.00002   2.05176
    R4        2.04979   0.00018   0.00000   0.00003   0.00003   2.04982
    R5        2.75478  -0.00649   0.00000  -0.00367  -0.00367   2.75111
    R6        2.87619   0.01020   0.00000  -0.00171  -0.00171   2.87448
    R7        2.06051   0.00081   0.00000   0.00047   0.00047   2.06098
    R8        1.91220  -0.00541   0.00000  -0.00062  -0.00062   1.91159
    R9        1.90222   0.00041   0.00000   0.00012   0.00012   1.90235
   R10        2.47388   0.00801   0.00000   0.00078   0.00078   2.47466
   R11        2.28103   0.00616   0.00000   0.00107   0.00107   2.28210
   R12        1.81058  -0.00067   0.00000  -0.00005  -0.00005   1.81053
   R13        4.00011   0.01190   0.00000   0.01143   0.01143   4.01154
   R14        2.05231  -0.08712   0.00000   0.02281   0.08993   2.14223
   R15        1.73502   0.51400   0.00000  -0.00611   0.06416   1.79918
   R16        2.05237  -0.00346   0.00000  -0.00014  -0.00014   2.05223
   R17        2.89487  -0.01244   0.00000   0.01055   0.01116   2.90603
   R18        2.05096   0.00053   0.00000   0.00587   0.00587   2.05683
   R19        3.65164   0.38398   0.00000   0.03626  -0.03610   3.61554
   R20        1.90401   0.00083   0.00000  -0.00001  -0.00001   1.90400
   R21        2.75118   0.00057   0.00000  -0.00271  -0.00271   2.74847
   R22        1.90863  -0.00145   0.00000   0.00049   0.00049   1.90912
   R23        2.30789   0.01715   0.00000  -0.00740  -0.00993   2.29796
   R24        3.70165   0.05630   0.00000  -0.02007  -0.02072   3.68093
   R25        2.85307   0.01238   0.00000   0.00970   0.00836   2.86143
   R26        2.06100   0.00216   0.00000  -0.00028  -0.00028   2.06073
   R27        2.45166   0.01554   0.00000   0.00053   0.00053   2.45219
   R28        1.81281  -0.00069   0.00000  -0.00006  -0.00006   1.81275
   R29        4.07865   0.05530   0.00000  -0.01369  -0.01328   4.06537
    A1        1.93435  -0.00082   0.00000   0.00022   0.00022   1.93457
    A2        1.91739   0.00036   0.00000  -0.00010  -0.00010   1.91729
    A3        1.95253  -0.00032   0.00000   0.00012   0.00012   1.95265
    A4        1.89857   0.00025   0.00000  -0.00001  -0.00001   1.89855
    A5        1.88766   0.00045   0.00000  -0.00004  -0.00004   1.88763
    A6        1.87144   0.00013   0.00000  -0.00021  -0.00021   1.87123
    A7        1.92853  -0.00402   0.00000  -0.00071  -0.00071   1.92782
    A8        1.90702  -0.00808   0.00000   0.00415   0.00415   1.91117
    A9        1.90607   0.00351   0.00000   0.00044   0.00045   1.90652
   A10        1.88433   0.01611   0.00000  -0.00131  -0.00131   1.88302
   A11        1.94743  -0.00523   0.00000   0.00106   0.00106   1.94849
   A12        1.88961  -0.00233   0.00000  -0.00361  -0.00361   1.88600
   A13        1.97634  -0.01227   0.00000   0.00122   0.00122   1.97756
   A14        1.92674   0.00158   0.00000  -0.00282  -0.00282   1.92392
   A15        1.87456   0.00181   0.00000   0.00030   0.00030   1.87487
   A16        2.06322  -0.02229   0.00000  -0.00419  -0.00420   2.05902
   A17        2.12907   0.04096   0.00000   0.00876   0.00875   2.13782
   A18        2.09031  -0.01879   0.00000  -0.00429  -0.00430   2.08601
   A19        1.98999  -0.00054   0.00000   0.00005   0.00005   1.99004
   A20        2.11852   0.05487   0.00000   0.02464   0.02464   2.14315
   A21        1.90686   0.05226   0.00000  -0.03780  -0.05094   1.85592
   A22        1.92540  -0.05433   0.00000   0.25367   0.23363   2.15902
   A23        1.90639  -0.01549   0.00000  -0.17700  -0.15653   1.74985
   A24        1.90507   0.00661   0.00000   0.00142  -0.00465   1.90043
   A25        1.88274  -0.00034   0.00000  -0.02195  -0.02133   1.86141
   A26        1.66056  -0.01578   0.00000  -0.01199  -0.00668   1.65388
   A27        1.93669   0.01358   0.00000  -0.02497  -0.02204   1.91464
   A28        2.03506  -0.01766   0.00000  -0.06180  -0.05106   1.98401
   A29        2.01535   0.01038   0.00000   0.11653   0.10149   2.11685
   A30        1.93507  -0.00114   0.00000  -0.00075  -0.00075   1.93432
   A31        1.86844  -0.00201   0.00000   0.00047   0.00047   1.86892
   A32        1.92583   0.00586   0.00000  -0.00196  -0.00196   1.92387
   A33        1.87815   0.05890   0.00000  -0.05996  -0.05969   1.81846
   A34        1.94836   0.00464   0.00000   0.03144   0.02643   1.97480
   A35        1.87524  -0.01910   0.00000   0.00374   0.00368   1.87892
   A36        1.90862   0.00421   0.00000  -0.02608  -0.02192   1.88670
   A37        1.84963   0.00214   0.00000  -0.00060   0.00212   1.85176
   A38        1.95954  -0.00730   0.00000  -0.00729  -0.00713   1.95241
   A39        1.91983   0.01503   0.00000   0.00010  -0.00231   1.91752
   A40        2.08772   0.00028   0.00000  -0.00585  -0.00283   2.08489
   A41        2.07635   0.00793   0.00000   0.00542   0.00339   2.07974
   A42        2.11554  -0.00788   0.00000   0.00129  -0.00001   2.11553
   A43        1.98052   0.00324   0.00000   0.00013   0.00013   1.98064
   A44        1.73296   0.01403   0.00000   0.01623   0.01228   1.74525
   A45        1.88963  -0.00357   0.00000  -0.02207  -0.01397   1.87567
   A46        1.90533  -0.00483   0.00000   0.03573   0.02827   1.93360
   A47        1.36368  -0.02404   0.00000   0.33331   0.31197   1.67564
   A48        1.51685  -0.02480   0.00000  -0.02487  -0.01378   1.50308
    D1        1.01454   0.00643   0.00000   0.00004   0.00004   1.01458
    D2       -1.05628  -0.00591   0.00000  -0.00048  -0.00048  -1.05677
    D3       -3.12021  -0.00043   0.00000   0.00120   0.00120  -3.11900
    D4       -1.08406   0.00641   0.00000  -0.00002  -0.00002  -1.08408
    D5        3.12830  -0.00593   0.00000  -0.00054  -0.00054   3.12776
    D6        1.06438  -0.00044   0.00000   0.00114   0.00114   1.06552
    D7        3.12281   0.00621   0.00000   0.00023   0.00023   3.12304
    D8        1.05198  -0.00614   0.00000  -0.00029  -0.00029   1.05169
    D9       -1.01194  -0.00065   0.00000   0.00139   0.00139  -1.01055
   D10        2.68973  -0.00466   0.00000   0.02019   0.02019   2.70992
   D11        0.58734   0.00027   0.00000   0.02099   0.02099   0.60833
   D12       -1.50887  -0.00697   0.00000   0.02402   0.02402  -1.48485
   D13        2.67193  -0.00204   0.00000   0.02482   0.02482   2.69674
   D14        0.56552  -0.00275   0.00000   0.01939   0.01939   0.58491
   D15       -1.53687   0.00218   0.00000   0.02019   0.02019  -1.51668
   D16       -1.19614  -0.00121   0.00000   0.00106   0.00106  -1.19508
   D17        1.90849  -0.00517   0.00000   0.00979   0.00980   1.91829
   D18        2.98889  -0.00124   0.00000   0.00030   0.00030   2.98919
   D19       -0.18967  -0.00521   0.00000   0.00903   0.00904  -0.18063
   D20        0.87805  -0.00295   0.00000   0.00186   0.00185   0.87990
   D21       -2.30051  -0.00691   0.00000   0.01059   0.01059  -2.28992
   D22       -0.07483  -0.00103   0.00000   0.00478   0.00475  -0.07008
   D23        3.10288   0.00153   0.00000  -0.00403  -0.00401   3.09887
   D24        0.15842   0.00254   0.00000  -0.06778  -0.06778   0.09064
   D25       -3.02069  -0.00153   0.00000  -0.05891  -0.05890  -3.07960
   D26       -2.78739   0.00811   0.00000   0.07023   0.06652  -2.72087
   D27        1.50873   0.00851   0.00000   0.03099   0.03470   1.54344
   D28        0.95386   0.04569   0.00000   0.09989   0.08926   1.04312
   D29       -1.06695   0.05192   0.00000   0.08141   0.06968  -0.99727
   D30        3.13298   0.04264   0.00000   0.09368   0.08240  -3.06781
   D31       -1.14151   0.01063   0.00000  -0.01059  -0.01169  -1.15320
   D32        3.12086   0.01686   0.00000  -0.02907  -0.03127   3.08959
   D33        1.03760   0.00758   0.00000  -0.01680  -0.01855   1.01905
   D34        3.06908  -0.00133   0.00000   0.03067   0.02985   3.09894
   D35        1.04827   0.00490   0.00000   0.01219   0.01027   1.05855
   D36       -1.03499  -0.00438   0.00000   0.02445   0.02299  -1.01200
   D37        0.71314  -0.01361   0.00000  -0.05582  -0.04723   0.66591
   D38       -1.30767  -0.00738   0.00000  -0.07431  -0.06680  -1.37448
   D39        2.89225  -0.01666   0.00000  -0.06204  -0.05409   2.83817
   D40        2.15066   0.01503   0.00000   0.00312   0.00248   2.15314
   D41        0.15359   0.02242   0.00000   0.02872   0.02685   0.18044
   D42       -2.16738   0.00898   0.00000   0.00579   0.00558  -2.16180
   D43        0.65349   0.01041   0.00000  -0.01422  -0.01350   0.63999
   D44        2.68990  -0.00874   0.00000   0.00623   0.00641   2.69631
   D45       -1.49696   0.00683   0.00000   0.00182   0.00091  -1.49604
   D46        2.72050   0.01092   0.00000  -0.01535  -0.01462   2.70588
   D47       -1.52627  -0.00823   0.00000   0.00510   0.00528  -1.52099
   D48        0.57005   0.00734   0.00000   0.00070  -0.00021   0.56984
   D49       -0.18620   0.00244   0.00000   0.03056   0.02740  -0.15880
   D50        2.86569   0.00608   0.00000   0.04129   0.03457   2.90026
   D51       -2.90207  -0.01712   0.00000  -0.05305  -0.04298  -2.94505
   D52       -0.92724  -0.01636   0.00000  -0.05856  -0.04322  -0.97045
   D53        1.41918   0.00393   0.00000   0.05065   0.04154   1.46072
   D54       -1.63064  -0.00063   0.00000   0.03947   0.03404  -1.59659
   D55       -0.66590   0.00708   0.00000   0.01247   0.00755  -0.65835
   D56        2.56747   0.00251   0.00000   0.00129   0.00006   2.56753
   D57       -2.78793   0.00615   0.00000   0.02154   0.01612  -2.77181
   D58        0.44543   0.00159   0.00000   0.01036   0.00863   0.45406
   D59        3.13742  -0.00292   0.00000  -0.00487  -0.00317   3.13425
   D60       -0.09536   0.00123   0.00000   0.00567   0.00398  -0.09138
   D61        2.41147  -0.00250   0.00000  -0.13566  -0.11668   2.29479
   D62        2.66318  -0.02566   0.00000   0.05678   0.04680   2.70998
   D63        0.54149  -0.01481   0.00000  -0.16024  -0.13698   0.40451
   D64        0.79319  -0.03796   0.00000   0.03219   0.02651   0.81970
         Item               Value     Threshold  Converged?
 Maximum Force            0.514002     0.000450     NO 
 RMS     Force            0.056989     0.000300     NO 
 Maximum Displacement     0.571009     0.001800     NO 
 RMS     Displacement     0.094895     0.001200     NO 
 Predicted change in Energy=-4.817980D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 15:05:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.677015    0.020995   -1.588685
      2          6           0       -2.949492    0.554738   -0.353524
      3          1           0       -3.067552   -0.711866   -2.109599
      4          1           0       -3.898023    0.838346   -2.268340
      5          1           0       -4.621297   -0.446517   -1.331052
      6          7           0       -1.676854    1.152341   -0.731268
      7          1           0       -1.348871    1.845713   -0.071773
      8          1           0       -1.756383    1.603054   -1.627892
      9          6           0       -2.661322   -0.593381    0.601752
     10          1           0       -3.592475    1.269609    0.161255
     11          8           0       -3.676345   -1.161229    1.203544
     12          1           0       -4.520100   -0.745508    1.021368
     13          8           0       -1.544764   -1.009896    0.797192
     14          1           0        1.753143    1.157700    1.348151
     15          6           0        2.573491    1.186229    0.566287
     16          7           0        1.417706    0.549961   -1.554552
     17          1           0        2.685996    2.227596    0.279436
     18          1           0        1.159451    1.523844   -1.550176
     19          8           0        1.404619   -1.618682   -0.019152
     20          6           0        2.573424    0.317581   -0.702689
     21          1           0        3.436247    0.937201    1.181360
     22          6           0        2.490199   -1.130484   -0.267948
     23          1           0        1.633344    0.304444   -2.510506
     24          8           0        3.561353   -1.834615   -0.066195
     25          1           0        3.510305    0.492094   -1.232753
     26          1           0        4.370705   -1.373452   -0.295255
     27         29           0        0.183525   -0.101171   -0.035622
     28         17           0        0.838098    1.420445    1.337083
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529639   0.000000
     3  H    1.086223   2.168415   0.000000
     4  H    1.085743   2.155613   1.765797   0.000000
     5  H    1.084718   2.180139   1.758030   1.747143   0.000000
     6  N    2.452703   1.455825   2.703536   2.719335   3.403797
     7  H    3.324285   2.075569   3.694294   3.512531   4.189138
     8  H    2.488629   2.036293   2.703712   2.362536   3.535052
     9  C    2.491406   1.521109   2.744173   3.437543   2.756592
    10  H    2.151390   1.090626   3.059178   2.486420   2.496106
    11  O    3.032193   2.428440   3.398452   4.012657   2.797842
    12  H    2.847929   2.459224   3.451664   3.703749   2.373503
    13  O    3.361791   2.396974   3.295017   4.283843   3.783103
    14  H    6.277238   5.037264   6.220162   6.716895   7.098248
    15  C    6.713457   5.634552   6.525680   7.073658   7.617791
    16  N    5.122221   4.529338   4.692315   5.371186   6.124743
    17  H    6.989054   5.912514   6.888487   7.195172   7.946137
    18  H    5.064725   4.388001   4.814448   5.154000   6.111251
    19  O    5.565516   4.877893   5.019222   6.262096   6.277476
    20  C    6.319885   5.539022   5.904217   6.678480   7.262417
    21  H    7.688373   6.578739   7.473234   8.105660   8.552830
    22  C    6.411300   5.695395   5.869882   6.977624   7.222975
    23  H    5.397222   5.071252   4.826182   5.562348   6.409024
    24  O    7.625957   6.941373   7.026980   8.224139   8.395382
    25  H    7.211531   6.519658   6.744374   7.488368   8.186184
    26  H    8.269416   7.570112   7.684869   8.783905   9.098802
    27  Cu   4.163015   3.216687   3.904335   4.746237   4.988358
    28  Cl   5.559211   4.237150   5.628541   5.980700   6.356846
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011568   0.000000
     8  H    1.006679   1.626793   0.000000
     9  C    2.407003   2.850498   3.257998   0.000000
    10  H    2.116590   2.328080   2.585241   2.128806   0.000000
    11  O    3.618573   4.010644   4.398243   1.309533   2.646200
    12  H    3.841564   4.238641   4.491376   1.911616   2.379282
    13  O    2.651208   2.991316   3.571179   1.207635   3.129485
    14  H    4.011095   3.480235   4.622980   4.807379   5.476940
    15  C    4.444123   4.028271   4.871958   5.529154   6.179817
    16  N    3.258367   3.395814   3.345029   4.753456   5.344511
    17  H    4.605666   4.068088   4.874699   6.054388   6.352236
    18  H    2.975441   2.929326   2.917944   4.869470   5.057117
    19  O    4.204896   4.425664   4.791613   4.238943   5.774575
    20  C    4.331571   4.256482   4.610387   5.471196   6.298497
    21  H    5.463353   5.029223   5.941267   6.313396   7.110136
    22  C    4.773916   4.861552   5.230213   5.251954   6.553135
    23  H    3.852535   4.149281   3.735725   5.379256   5.948028
    24  O    6.066550   6.136378   6.521869   6.380321   7.801614
    25  H    5.253002   5.176074   5.397070   6.529368   7.279922
    26  H    6.568311   6.567078   6.940945   7.131798   8.402762
    27  Cu   2.348664   2.477882   3.033636   2.956632   4.021937
    28  Cl   3.267253   2.636013   3.944079   4.103919   4.586426
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958089   0.000000
    13  O    2.175238   2.995460   0.000000
    14  H    5.905733   6.563731   3.984748   0.000000
    15  C    6.706498   7.365986   4.672934   1.133622   0.000000
    16  N    6.040250   6.600844   4.091464   2.984552   2.497726
    17  H    7.267565   7.830558   5.352453   1.776807   1.085995
    18  H    6.178795   6.634765   4.386656   2.981079   2.567666
    19  O    5.245993   6.078438   3.120240   3.114367   3.094596
    20  C    6.699270   7.377034   4.579445   2.363177   1.537806
    21  H    7.415718   8.133915   5.361832   1.705660   1.088428
    22  C    6.339755   7.138265   4.174924   2.896690   2.463746
    23  H    6.643430   7.172267   4.771659   3.953686   3.335877
    24  O    7.379021   8.226714   5.243856   3.771465   3.240587
    25  H    7.766400   8.432089   5.650697   3.192447   2.143825
    26  H    8.188190   9.009675   6.026474   3.994890   3.244102
    27  Cu   4.190209   4.863794   2.122815   2.441984   2.780581
    28  Cl   5.202218   5.788033   3.446168   0.952084   1.913263
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.790436   0.000000
    18  H    1.007552   2.484570   0.000000
    19  O    2.657186   4.065087   3.504227   0.000000
    20  C    1.454427   2.150674   2.042700   2.362719   0.000000
    21  H    3.421941   1.743978   3.604058   3.478689   2.162876
    22  C    2.372654   3.408030   3.234262   1.216026   1.514206
    23  H    1.010260   3.548291   1.622881   3.155562   2.037677
    24  O    3.535058   4.169804   4.387548   2.168027   2.452157
    25  H    2.117988   2.445029   2.586847   3.219024   1.090490
    26  H    3.742400   4.016972   4.503477   2.988986   2.501163
    27  Cu   2.062601   3.432897   2.426309   1.947865   2.516337
    28  Cl   3.074938   2.277024   2.906927   3.375887   2.896262
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.696447   0.000000
    23  H    4.157008   2.796835   0.000000
    24  O    3.042205   1.297643   3.777228   0.000000
    25  H    2.455921   2.145746   2.278343   2.603275   0.000000
    26  H    2.897020   1.896335   3.900746   0.959266   2.258197
    27  Cu   3.624839   2.536573   2.896817   3.796772   3.585045
    28  Cl   2.647291   3.436975   4.084338   4.469979   3.821856
                   26         27         28
    26  H    0.000000
    27  Cu   4.383901   0.000000
    28  Cl   4.790585   2.151302   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.13D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.701421    0.081172    1.566304
      2          6           0       -2.966260   -0.525074    0.369725
      3          1           0       -3.092607    0.839513    2.050191
      4          1           0       -3.932366   -0.695325    2.289184
      5          1           0       -4.641074    0.537740    1.274398
      6          7           0       -1.699951   -1.106250    0.791771
      7          1           0       -1.369992   -1.837391    0.175467
      8          1           0       -1.789365   -1.505071    1.711744
      9          6           0       -2.664128    0.565729   -0.646461
     10          1           0       -3.608551   -1.264950   -0.109348
     11          8           0       -3.671097    1.103305   -1.288257
     12          1           0       -4.518490    0.702514   -1.090203
     13          8           0       -1.543829    0.965289   -0.855425
     14          1           0        1.747397   -1.245403   -1.254032
     15          6           0        2.560961   -1.233422   -0.464685
     16          7           0        1.390613   -0.472647    1.606580
     17          1           0        2.665674   -2.257381   -0.118377
     18          1           0        1.127390   -1.443998    1.655088
     19          8           0        1.401658    1.605572   -0.049173
     20          6           0        2.554661   -0.294293    0.753035
     21          1           0        3.430148   -1.023667   -1.085325
     22          6           0        2.482570    1.127192    0.236313
     23          1           0        1.599439   -0.174380    2.548947
     24          8           0        3.559002    1.813757    0.004369
     25          1           0        3.486124   -0.442868    1.300275
     26          1           0        4.364006    1.362539    0.266214
     27         29           0        0.172666    0.097146    0.042527
     28         17           0        0.830951   -1.502826   -1.236086
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0058476      0.3320770      0.3155171
 Leave Link  202 at Fri Jul 23 15:05:34 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1636.1456374921 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 15:05:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.98D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 15:05:35 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 15:05:35 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999534    0.030209    0.004370    0.000926 Ang=   3.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.55490630968    
 Leave Link  401 at Fri Jul 23 15:05:39 2021, MaxMem=  4294967296 cpu:        56.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.95706587684    
 DIIS: error= 1.19D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.95706587684     IErMin= 1 ErrMin= 1.19D-02
 ErrMax= 1.19D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-01 BMatP= 3.74D-01
 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.36D-02 MaxDP=1.02D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.63D-02    CP:  1.73D+00
 E= -2744.84506336022     Delta-E=        2.112002516618 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.11D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.95706587684     IErMin= 1 ErrMin= 1.19D-02
 ErrMax= 6.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D+01 BMatP= 3.74D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.253D-01
 Coeff:      0.975D+00 0.253D-01
 Gap=     0.224 Goal=   None    Shift=    0.000
 Gap=    -0.011 Goal=   None    Shift=    0.000
 RMSDP=1.45D-01 MaxDP=2.38D+01 DE= 2.11D+00 OVMax= 9.09D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-02    CP:  1.01D+00 -2.11D-02
 E= -2747.00767924835     Delta-E=       -2.162615888130 Rises=F Damp=F
 DIIS: error= 3.76D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.00767924835     IErMin= 3 ErrMin= 3.76D-03
 ErrMax= 3.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-02 BMatP= 3.74D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02 0.412D-01 0.961D+00
 Coeff:     -0.259D-02 0.412D-01 0.961D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=6.82D-03 MaxDP=6.78D-01 DE=-2.16D+00 OVMax= 2.25D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.67D-03    CP:  1.06D+00  5.80D-02  9.59D-01
 E= -2747.01330597144     Delta-E=       -0.005626723086 Rises=F Damp=F
 DIIS: error= 6.40D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.01330597144     IErMin= 4 ErrMin= 6.40D-04
 ErrMax= 6.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-03 BMatP= 4.70D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.876D-02 0.234D+00 0.771D+00
 Coeff:     -0.137D-01 0.876D-02 0.234D+00 0.771D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.30D-04 MaxDP=6.48D-02 DE=-5.63D-03 OVMax= 9.15D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.78D-04    CP:  1.07D+00  5.77D-02  9.57D-01  9.87D-01
 E= -2747.01379123357     Delta-E=       -0.000485262130 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.01379123357     IErMin= 5 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.07D-04 BMatP= 2.87D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-02-0.521D-04 0.986D-02 0.321D+00 0.673D+00
 Coeff:     -0.402D-02-0.521D-04 0.986D-02 0.321D+00 0.673D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=5.52D-04 MaxDP=5.94D-02 DE=-4.85D-04 OVMax= 4.65D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  1.07D+00  6.37D-02  9.42D-01  1.09D+00  8.52D-01
 E= -2747.01394521063     Delta-E=       -0.000153977064 Rises=F Damp=F
 DIIS: error= 8.58D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.01394521063     IErMin= 6 ErrMin= 8.58D-05
 ErrMax= 8.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-05 BMatP= 7.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02-0.380D-03 0.620D-02 0.269D-01 0.201D+00 0.768D+00
 Coeff:     -0.139D-02-0.380D-03 0.620D-02 0.269D-01 0.201D+00 0.768D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=2.40D-04 MaxDP=2.54D-02 DE=-1.54D-04 OVMax= 1.64D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.91D-05    CP:  1.06D+00  6.11D-02  9.49D-01  1.08D+00  8.51D-01
                    CP:  9.92D-01
 E= -2747.01396000182     Delta-E=       -0.000014791191 Rises=F Damp=F
 DIIS: error= 4.16D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.01396000182     IErMin= 7 ErrMin= 4.16D-05
 ErrMax= 4.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-05 BMatP= 6.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-03-0.178D-03-0.182D-03-0.339D-01-0.890D-02 0.353D+00
 Coeff-Com:  0.690D+00
 Coeff:     -0.204D-03-0.178D-03-0.182D-03-0.339D-01-0.890D-02 0.353D+00
 Coeff:      0.690D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=5.32D-05 MaxDP=7.24D-03 DE=-1.48D-05 OVMax= 1.05D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  1.06D+00  6.11D-02  9.49D-01  1.09D+00  8.67D-01
                    CP:  1.05D+00  1.20D+00
 E= -2747.01396360120     Delta-E=       -0.000003599379 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.01396360120     IErMin= 8 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 1.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.209D-05-0.321D-02-0.175D-01-0.362D-01 0.281D-01
 Coeff-Com:  0.309D+00 0.720D+00
 Coeff:      0.184D-03-0.209D-05-0.321D-02-0.175D-01-0.362D-01 0.281D-01
 Coeff:      0.309D+00 0.720D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=3.22D-03 DE=-3.60D-06 OVMax= 6.61D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.06D+00  6.12D-02  9.49D-01  1.09D+00  8.66D-01
                    CP:  1.11D+00  1.32D+00  1.23D+00
 E= -2747.01396439906     Delta-E=       -0.000000797860 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.01396439906     IErMin= 9 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-07 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03 0.156D-04-0.193D-02 0.673D-03-0.685D-02-0.396D-01
 Coeff-Com: -0.887D-02 0.205D+00 0.851D+00
 Coeff:      0.117D-03 0.156D-04-0.193D-02 0.673D-03-0.685D-02-0.396D-01
 Coeff:     -0.887D-02 0.205D+00 0.851D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.91D-03 DE=-7.98D-07 OVMax= 3.25D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.21D-06    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.67D-01
                    CP:  1.13D+00  1.38D+00  1.37D+00  1.41D+00
 E= -2747.01396451096     Delta-E=       -0.000000111898 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.01396451096     IErMin=10 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-08 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04 0.836D-05 0.899D-04 0.185D-02 0.192D-02-0.177D-01
 Coeff-Com: -0.466D-01-0.356D-01 0.313D+00 0.783D+00
 Coeff:      0.193D-04 0.836D-05 0.899D-04 0.185D-02 0.192D-02-0.177D-01
 Coeff:     -0.466D-01-0.356D-01 0.313D+00 0.783D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=6.55D-06 MaxDP=6.88D-04 DE=-1.12D-07 OVMax= 1.43D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.41D+00  1.44D+00  1.57D+00  1.11D+00
 E= -2747.01396453238     Delta-E=       -0.000000021420 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.01396453238     IErMin=11 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.50D-09 BMatP= 5.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04-0.602D-06 0.418D-03 0.556D-03 0.208D-02-0.420D-03
 Coeff-Com: -0.174D-01-0.494D-01-0.364D-01 0.297D+00 0.803D+00
 Coeff:     -0.136D-04-0.602D-06 0.418D-03 0.556D-03 0.208D-02-0.420D-03
 Coeff:     -0.174D-01-0.494D-01-0.364D-01 0.297D+00 0.803D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=2.10D-04 DE=-2.14D-08 OVMax= 6.38D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.47D+00  1.66D+00  1.23D+00
                    CP:  1.17D+00
 E= -2747.01396453600     Delta-E=       -0.000000003620 Rises=F Damp=F
 DIIS: error= 5.31D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.01396453600     IErMin=12 ErrMin= 5.31D-07
 ErrMax= 5.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-09 BMatP= 8.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-05-0.143D-05 0.167D-03 0.136D-04 0.667D-03 0.177D-02
 Coeff-Com: -0.201D-02-0.148D-01-0.505D-01 0.286D-01 0.319D+00 0.717D+00
 Coeff:     -0.823D-05-0.143D-05 0.167D-03 0.136D-04 0.667D-03 0.177D-02
 Coeff:     -0.201D-02-0.148D-01-0.505D-01 0.286D-01 0.319D+00 0.717D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=6.29D-05 DE=-3.62D-09 OVMax= 1.69D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.68D+00  1.27D+00
                    CP:  1.23D+00  1.17D+00
 E= -2747.01396453656     Delta-E=       -0.000000000562 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.01396453656     IErMin=13 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-06-0.490D-06-0.376D-04-0.749D-04-0.145D-03 0.596D-03
 Coeff-Com:  0.283D-02 0.594D-02-0.979D-02-0.586D-01-0.639D-01 0.282D+00
 Coeff-Com:  0.841D+00
 Coeff:     -0.663D-06-0.490D-06-0.376D-04-0.749D-04-0.145D-03 0.596D-03
 Coeff:      0.283D-02 0.594D-02-0.979D-02-0.586D-01-0.639D-01 0.282D+00
 Coeff:      0.841D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=4.08D-05 DE=-5.62D-10 OVMax= 8.26D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.28D+00  1.33D+00  1.34D+00
 E= -2747.01396453681     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.01396453681     IErMin=14 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.88D-11 BMatP= 3.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.199D-06-0.544D-04-0.158D-04-0.178D-03-0.234D-03
 Coeff-Com:  0.135D-02 0.527D-02 0.900D-02-0.266D-01-0.963D-01-0.727D-01
 Coeff-Com:  0.306D+00 0.874D+00
 Coeff:      0.147D-05 0.199D-06-0.544D-04-0.158D-04-0.178D-03-0.234D-03
 Coeff:      0.135D-02 0.527D-02 0.900D-02-0.266D-01-0.963D-01-0.727D-01
 Coeff:      0.306D+00 0.874D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=3.36D-05 DE=-2.46D-10 OVMax= 4.30D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.03D-08    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.31D+00  1.45D+00  1.46D+00  1.28D+00
 E= -2747.01396453692     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 8.51D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.01396453692     IErMin=15 ErrMin= 8.51D-08
 ErrMax= 8.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-11 BMatP= 7.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-06 0.614D-07 0.628D-05 0.121D-04 0.300D-04-0.107D-03
 Coeff-Com: -0.637D-03-0.153D-02 0.258D-02 0.153D-01 0.144D-01-0.786D-01
 Coeff-Com: -0.222D+00 0.997D-02 0.126D+01
 Coeff:      0.442D-06 0.614D-07 0.628D-05 0.121D-04 0.300D-04-0.107D-03
 Coeff:     -0.637D-03-0.153D-02 0.258D-02 0.153D-01 0.144D-01-0.786D-01
 Coeff:     -0.222D+00 0.997D-02 0.126D+01
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.61D-05 DE=-1.16D-10 OVMax= 3.44D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.31D+00  1.47D+00  1.62D+00  1.45D+00  1.36D+00
 E= -2747.01396453692     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 4.11D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.01396453692     IErMin=16 ErrMin= 4.11D-08
 ErrMax= 4.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-12 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-06-0.358D-07 0.216D-04 0.194D-05 0.502D-04 0.620D-04
 Coeff-Com: -0.522D-03-0.194D-02-0.265D-02 0.114D-01 0.349D-01 0.130D-01
 Coeff-Com: -0.143D+00-0.294D+00 0.216D+00 0.117D+01
 Coeff:     -0.402D-06-0.358D-07 0.216D-04 0.194D-05 0.502D-04 0.620D-04
 Coeff:     -0.522D-03-0.194D-02-0.265D-02 0.114D-01 0.349D-01 0.130D-01
 Coeff:     -0.143D+00-0.294D+00 0.216D+00 0.117D+01
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=6.94D-08 MaxDP=8.86D-06 DE= 7.28D-12 OVMax= 2.42D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.31D+00  1.47D+00  1.65D+00  1.56D+00  1.66D+00
                    CP:  1.25D+00
 E= -2747.01396453696     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.01396453696     IErMin=17 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.60D-13 BMatP= 5.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.154D-07 0.145D-05-0.164D-05-0.135D-05 0.267D-04
 Coeff-Com:  0.741D-04 0.104D-03-0.792D-03-0.190D-02 0.641D-03 0.172D-01
 Coeff-Com:  0.282D-01-0.301D-01-0.229D+00 0.102D+00 0.111D+01
 Coeff:     -0.166D-06-0.154D-07 0.145D-05-0.164D-05-0.135D-05 0.267D-04
 Coeff:      0.741D-04 0.104D-03-0.792D-03-0.190D-02 0.641D-03 0.172D-01
 Coeff:      0.282D-01-0.301D-01-0.229D+00 0.102D+00 0.111D+01
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=5.59D-06 DE=-4.09D-11 OVMax= 8.99D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.31D+00  1.46D+00  1.65D+00  1.56D+00  1.72D+00
                    CP:  1.44D+00  1.37D+00
 E= -2747.01396453691     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 5.81D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.01396453696     IErMin=18 ErrMin= 5.81D-09
 ErrMax= 5.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-13 BMatP= 8.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-07-0.891D-09-0.373D-05 0.311D-06-0.772D-05-0.420D-05
 Coeff-Com:  0.110D-03 0.366D-03 0.194D-03-0.263D-02-0.597D-02 0.374D-02
 Coeff-Com:  0.354D-01 0.431D-01-0.116D+00-0.187D+00 0.382D+00 0.847D+00
 Coeff:      0.133D-07-0.891D-09-0.373D-05 0.311D-06-0.772D-05-0.420D-05
 Coeff:      0.110D-03 0.366D-03 0.194D-03-0.263D-02-0.597D-02 0.374D-02
 Coeff:      0.354D-01 0.431D-01-0.116D+00-0.187D+00 0.382D+00 0.847D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.09D-06 DE= 5.18D-11 OVMax= 2.76D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.98D-09    CP:  1.06D+00  6.13D-02  9.49D-01  1.10D+00  8.66D-01
                    CP:  1.14D+00  1.42D+00  1.48D+00  1.69D+00  1.29D+00
                    CP:  1.31D+00  1.46D+00  1.65D+00  1.54D+00  1.72D+00
                    CP:  1.51D+00  1.53D+00  1.09D+00
 E= -2747.01396453683     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 2.07D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.01396453696     IErMin=19 ErrMin= 2.07D-09
 ErrMax= 2.07D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-14 BMatP= 2.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.376D-07 0.437D-08-0.147D-05-0.113D-06-0.332D-05-0.499D-05
 Coeff-Com:  0.304D-04 0.113D-03 0.198D-03-0.597D-03-0.217D-02-0.168D-02
 Coeff-Com:  0.681D-02 0.185D-01 0.247D-02-0.738D-01-0.734D-01 0.247D+00
 Coeff-Com:  0.877D+00
 Coeff:      0.376D-07 0.437D-08-0.147D-05-0.113D-06-0.332D-05-0.499D-05
 Coeff:      0.304D-04 0.113D-03 0.198D-03-0.597D-03-0.217D-02-0.168D-02
 Coeff:      0.681D-02 0.185D-01 0.247D-02-0.738D-01-0.734D-01 0.247D+00
 Coeff:      0.877D+00
 Gap=     0.239 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=3.68D-09 MaxDP=4.99D-07 DE= 8.00D-11 OVMax= 9.24D-08

 SCF Done:  E(UBHandHLYP) =  -2747.01396454     A.U. after   19 cycles
            NFock= 19  Conv=0.37D-08     -V/T= 2.0020
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7560 S= 0.5030
 <L.S>= 0.000000000000E+00
 KE= 2.741470595307D+03 PE=-9.786333713140D+03 EE= 2.661703515803D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7560,   after     0.7500
 Leave Link  502 at Fri Jul 23 15:08:32 2021, MaxMem=  4294967296 cpu:      2737.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12072847D+03


 **** Warning!!: The largest beta MO coefficient is  0.12024652D+03

 Leave Link  801 at Fri Jul 23 15:08:32 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 15:08:32 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 15:08:32 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 15:13:06 2021, MaxMem=  4294967296 cpu:      4325.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.42D+02 1.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.63D+01 4.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-01 5.97D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-03 6.52D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-05 4.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-07 4.94D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-09 4.17D-06.
     45 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-11 3.40D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.28D-13 3.59D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.64D-15 6.27D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-15 6.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   640 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      119.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 15:32:01 2021, MaxMem=  4294967296 cpu:     18120.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 15:32:02 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 15:32:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 15:35:56 2021, MaxMem=  4294967296 cpu:      3728.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.17002060D-01-2.57603996D+00 1.86465931D+00
 Polarizability= 1.53169636D+02 1.61390861D+00 1.02725554D+02
                 3.50839388D+00-3.01171015D-01 1.02425469D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000528790    0.001231049   -0.000460275
      2        6           0.002216575   -0.000497425    0.000491268
      3        1           0.000318626    0.000245873    0.000485538
      4        1          -0.000081376    0.000121117   -0.000140379
      5        1          -0.000031915   -0.000163150    0.000325854
      6        7          -0.001969364    0.006039837   -0.001609966
      7        1          -0.010542750    0.000283552   -0.002711918
      8        1           0.000305985    0.000177145   -0.000366627
      9        6           0.012626466   -0.001654812   -0.001610157
     10        1          -0.001396864   -0.000197407    0.000395851
     11        8          -0.007561965   -0.001950646    0.004077299
     12        1           0.000703592   -0.000261037   -0.000298771
     13        8          -0.010511129   -0.000376241    0.002472123
     14        1           0.512454713   -0.172875298    0.079934266
     15        6           0.239469723   -0.002251319   -0.155528261
     16        7           0.013848176    0.017947824   -0.008559798
     17        1           0.002795043   -0.002881271    0.001101800
     18        1           0.003793451    0.002009895   -0.004999678
     19        8           0.028903543   -0.011835229   -0.003951136
     20        6           0.012416587   -0.001521101    0.000067907
     21        1          -0.000906532   -0.002468692    0.004684543
     22        6          -0.021077937   -0.016420942    0.009271098
     23        1          -0.004935935   -0.003225105    0.001189373
     24        8           0.017477867   -0.000899748   -0.000946619
     25        1           0.002269240    0.001568332   -0.000049491
     26        1           0.000299606   -0.002151718   -0.000174246
     27       29          -0.061261451   -0.020080298   -0.013133339
     28       17          -0.730150763    0.212086815    0.090043740
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.730150763 RMS     0.107707397
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 15:35:56 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.449133205 RMS     0.050050770
 Search for a local minimum.
 Step number   2 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50051D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.20457  -0.07629  -0.00931  -0.00751  -0.00128
     Eigenvalues ---   -0.00017   0.00240   0.00510   0.00604   0.00983
     Eigenvalues ---    0.01214   0.01237   0.01345   0.01843   0.03030
     Eigenvalues ---    0.03204   0.03744   0.03801   0.04057   0.04316
     Eigenvalues ---    0.04563   0.04706   0.04880   0.05084   0.05210
     Eigenvalues ---    0.05333   0.05585   0.05896   0.06009   0.07005
     Eigenvalues ---    0.07765   0.08693   0.09386   0.11311   0.12366
     Eigenvalues ---    0.13018   0.14161   0.15039   0.15370   0.15619
     Eigenvalues ---    0.16112   0.16515   0.16633   0.16995   0.17858
     Eigenvalues ---    0.18601   0.19060   0.19133   0.21915   0.22079
     Eigenvalues ---    0.25216   0.26078   0.26392   0.29048   0.30942
     Eigenvalues ---    0.31858   0.33952   0.34287   0.34960   0.35746
     Eigenvalues ---    0.36057   0.36231   0.36877   0.37796   0.39861
     Eigenvalues ---    0.42768   0.46949   0.47509   0.48279   0.48617
     Eigenvalues ---    0.51566   0.55373   0.56418   0.56615   0.86505
     Eigenvalues ---    0.89648   1.22392   1.31467
 Eigenvalue     1 is  -2.05D-01 should be greater than     0.000000 Eigenvector:
                          A47       A22       A21       D29       R14
   1                   -0.66936  -0.50294   0.30469   0.17433  -0.14196
                          A23       D30       D28       A26       D63
   1                    0.12819   0.12608   0.12138  -0.11972  -0.11567
 Eigenvalue     2 is  -7.63D-02 should be greater than     0.000000 Eigenvector:
                          D63       R14       D61       D28       D29
   1                   -0.47406   0.42950  -0.35929   0.26435   0.25795
                          D30       R19       A23       A47       A21
   1                    0.25405  -0.23438  -0.17553   0.16582   0.13560
 Eigenvalue     3 is  -9.31D-03 should be greater than     0.000000 Eigenvector:
                          D24       D25       D26       A45       D51
   1                   -0.54297  -0.47302   0.29635   0.26610  -0.26199
                          D27       D13       D12       D11       D15
   1                    0.23020   0.19090   0.17324   0.15910   0.15392
 Eigenvalue     4 is  -7.51D-03 should be greater than     0.000000 Eigenvector:
                          D27       D51       A45       D26       D61
   1                    0.51301   0.46005  -0.40896   0.33829  -0.23457
                          D62       R13       A20       D25       D19
   1                   -0.22996   0.21183  -0.14083  -0.09333  -0.08945
 Eigenvalue     5 is  -1.28D-03 should be greater than     0.000000 Eigenvector:
                          D17       D19       D21       D16       D18
   1                    0.34711   0.34328   0.34111   0.28057   0.27675
                          D20       D11       D15       D10       D13
   1                    0.27458  -0.25493  -0.24518  -0.23810  -0.23382
 Eigenvalue     6 is  -1.73D-04 should be greater than     0.000000 Eigenvector:
                          D41       D40       D28       D37       D29
   1                   -0.24901  -0.24114   0.23809   0.23072   0.22852
                          D42       D38       D30       D31       D39
   1                   -0.22119   0.22115   0.22082   0.21431   0.21345
 RFO step:  Lambda=-2.83104786D-01 EMin=-2.04573330D-01
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.343
 Iteration  1 RMS(Cart)=  0.07190319 RMS(Int)=  0.00389776
 Iteration  2 RMS(Cart)=  0.00406182 RMS(Int)=  0.00296405
 Iteration  3 RMS(Cart)=  0.00007493 RMS(Int)=  0.00296393
 Iteration  4 RMS(Cart)=  0.00000136 RMS(Int)=  0.00296393
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00296393
 ITry= 1 IFail=0 DXMaxC= 3.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89060  -0.00102   0.00000  -0.00096  -0.00096   2.88964
    R2        2.05266  -0.00022   0.00000  -0.00012  -0.00012   2.05254
    R3        2.05176   0.00020   0.00000   0.00013   0.00013   2.05189
    R4        2.04982   0.00017   0.00000   0.00011   0.00011   2.04993
    R5        2.75111  -0.00679   0.00000   0.00016   0.00016   2.75127
    R6        2.87448   0.00974   0.00000   0.00103   0.00103   2.87551
    R7        2.06098   0.00088   0.00000   0.00048   0.00048   2.06147
    R8        1.91159  -0.00499   0.00000  -0.00125  -0.00125   1.91034
    R9        1.90235   0.00038   0.00000   0.00009   0.00009   1.90243
   R10        2.47466   0.00801   0.00000   0.00404   0.00404   2.47870
   R11        2.28210   0.00591   0.00000  -0.00202  -0.00202   2.28008
   R12        1.81053  -0.00068   0.00000  -0.00031  -0.00031   1.81021
   R13        4.01154   0.01166   0.00000   0.01728   0.01728   4.02882
   R14        2.14223  -0.01508   0.00000   0.00681   0.02129   2.16353
   R15        1.79918   0.44913   0.00000   0.10136   0.11844   1.91762
   R16        2.05223  -0.00277   0.00000   0.00134   0.00134   2.05357
   R17        2.90603  -0.00092   0.00000  -0.00413  -0.00389   2.90214
   R18        2.05683   0.00249   0.00000   0.00001   0.00001   2.05684
   R19        3.61554   0.33510   0.00000   0.15722   0.13977   3.75531
   R20        1.90400   0.00095   0.00000   0.00028   0.00028   1.90428
   R21        2.74847  -0.00018   0.00000  -0.00079  -0.00079   2.74768
   R22        1.90912  -0.00140   0.00000  -0.00073  -0.00073   1.90838
   R23        2.29796   0.01894   0.00000  -0.00945  -0.00881   2.28915
   R24        3.68093   0.04842   0.00000   0.01249   0.01236   3.69329
   R25        2.86143   0.01572   0.00000   0.00805   0.00862   2.87005
   R26        2.06073   0.00222   0.00000   0.00082   0.00082   2.06154
   R27        2.45219   0.01616   0.00000   0.00861   0.00861   2.46079
   R28        1.81275  -0.00074   0.00000  -0.00070  -0.00070   1.81205
   R29        4.06537   0.04449   0.00000   0.03176   0.03129   4.09667
    A1        1.93457  -0.00083   0.00000  -0.00052  -0.00052   1.93405
    A2        1.91729   0.00030   0.00000   0.00043   0.00043   1.91772
    A3        1.95265  -0.00026   0.00000  -0.00059  -0.00059   1.95206
    A4        1.89855   0.00027   0.00000   0.00015   0.00015   1.89870
    A5        1.88763   0.00044   0.00000   0.00035   0.00035   1.88797
    A6        1.87123   0.00013   0.00000   0.00022   0.00022   1.87145
    A7        1.92782  -0.00368   0.00000   0.00079   0.00079   1.92861
    A8        1.91117  -0.00779   0.00000  -0.00014  -0.00014   1.91104
    A9        1.90652   0.00342   0.00000   0.00089   0.00089   1.90741
   A10        1.88302   0.01577   0.00000   0.00192   0.00191   1.88494
   A11        1.94849  -0.00522   0.00000  -0.00248  -0.00248   1.94601
   A12        1.88600  -0.00254   0.00000  -0.00099  -0.00099   1.88501
   A13        1.97756  -0.01238   0.00000  -0.00749  -0.00749   1.97007
   A14        1.92392   0.00166   0.00000   0.00056   0.00056   1.92448
   A15        1.87487   0.00187   0.00000  -0.00025  -0.00026   1.87460
   A16        2.05902  -0.02222   0.00000  -0.00339  -0.00339   2.05563
   A17        2.13782   0.04108   0.00000   0.00356   0.00356   2.14138
   A18        2.08601  -0.01893   0.00000  -0.00014  -0.00014   2.08587
   A19        1.99004  -0.00058   0.00000  -0.00080  -0.00080   1.98925
   A20        2.14315   0.05848   0.00000  -0.00317  -0.00317   2.13998
   A21        1.85592   0.01115   0.00000  -0.10200  -0.10023   1.75569
   A22        2.15902   0.03712   0.00000   0.11527   0.10884   2.26787
   A23        1.74985  -0.05605   0.00000  -0.01164  -0.00915   1.74070
   A24        1.90043  -0.00495   0.00000  -0.01897  -0.01697   1.88345
   A25        1.86141  -0.00435   0.00000   0.00824   0.00827   1.86968
   A26        1.65388   0.00191   0.00000   0.04427   0.04520   1.69908
   A27        1.91464   0.00969   0.00000  -0.00015  -0.00178   1.91287
   A28        1.98401  -0.04252   0.00000  -0.02179  -0.01887   1.96514
   A29        2.11685   0.03764   0.00000  -0.00518  -0.00933   2.10752
   A30        1.93432  -0.00125   0.00000   0.00008   0.00008   1.93439
   A31        1.86892  -0.00207   0.00000  -0.00010  -0.00011   1.86881
   A32        1.92387   0.00544   0.00000   0.00511   0.00511   1.92897
   A33        1.81846   0.04699   0.00000   0.01476   0.01446   1.83292
   A34        1.97480   0.01000   0.00000  -0.01069  -0.01189   1.96290
   A35        1.87892  -0.01429   0.00000   0.01733   0.01770   1.89663
   A36        1.88670  -0.00145   0.00000  -0.00665  -0.00581   1.88089
   A37        1.85176   0.00420   0.00000   0.00827   0.00857   1.86032
   A38        1.95241  -0.00927   0.00000   0.00734   0.00736   1.95977
   A39        1.91752   0.01096   0.00000  -0.01534  -0.01562   1.90190
   A40        2.08489   0.00717   0.00000   0.01522   0.01601   2.10090
   A41        2.07974   0.00534   0.00000  -0.00043  -0.00093   2.07881
   A42        2.11553  -0.01226   0.00000  -0.01449  -0.01483   2.10070
   A43        1.98064   0.00333   0.00000   0.00263   0.00263   1.98328
   A44        1.74525   0.01352   0.00000  -0.03017  -0.02966   1.71559
   A45        1.87567   0.00091   0.00000   0.01020   0.01204   1.88771
   A46        1.93360  -0.00856   0.00000   0.00943   0.00607   1.93966
   A47        1.67564   0.03253   0.00000   0.15264   0.14096   1.81661
   A48        1.50308  -0.00138   0.00000  -0.00087   0.00211   1.50519
    D1        1.01458   0.00635   0.00000   0.00171   0.00171   1.01629
    D2       -1.05677  -0.00596   0.00000  -0.00104  -0.00104  -1.05781
    D3       -3.11900  -0.00033   0.00000  -0.00029  -0.00029  -3.11929
    D4       -1.08408   0.00635   0.00000   0.00157   0.00157  -1.08251
    D5        3.12776  -0.00596   0.00000  -0.00118  -0.00118   3.12658
    D6        1.06552  -0.00033   0.00000  -0.00042  -0.00042   1.06510
    D7        3.12304   0.00615   0.00000   0.00139   0.00139   3.12442
    D8        1.05169  -0.00616   0.00000  -0.00136  -0.00136   1.05033
    D9       -1.01055  -0.00053   0.00000  -0.00061  -0.00061  -1.01115
   D10        2.70992  -0.00434   0.00000   0.01150   0.01150   2.72142
   D11        0.60833   0.00049   0.00000   0.01651   0.01651   0.62484
   D12       -1.48485  -0.00630   0.00000   0.01297   0.01298  -1.47187
   D13        2.69674  -0.00147   0.00000   0.01798   0.01798   2.71473
   D14        0.58491  -0.00256   0.00000   0.01151   0.01152   0.59643
   D15       -1.51668   0.00227   0.00000   0.01652   0.01652  -1.50016
   D16       -1.19508  -0.00161   0.00000  -0.00853  -0.00853  -1.20362
   D17        1.91829  -0.00488   0.00000  -0.00728  -0.00728   1.91100
   D18        2.98919  -0.00208   0.00000  -0.01055  -0.01056   2.97863
   D19       -0.18063  -0.00534   0.00000  -0.00930  -0.00930  -0.18993
   D20        0.87990  -0.00341   0.00000  -0.00812  -0.00812   0.87178
   D21       -2.28992  -0.00667   0.00000  -0.00687  -0.00686  -2.29678
   D22       -0.07008  -0.00083   0.00000  -0.00010  -0.00010  -0.07018
   D23        3.09887   0.00133   0.00000  -0.00138  -0.00138   3.09750
   D24        0.09064  -0.00052   0.00000  -0.04201  -0.04201   0.04863
   D25       -3.07960  -0.00386   0.00000  -0.04079  -0.04079  -3.12038
   D26       -2.72087   0.00448   0.00000   0.04659   0.04507  -2.67579
   D27        1.54344   0.00776   0.00000   0.04572   0.04724   1.59067
   D28        1.04312   0.05179   0.00000  -0.06586  -0.07137   0.97175
   D29       -0.99727   0.05004   0.00000  -0.08100  -0.08634  -1.08361
   D30       -3.06781   0.04567   0.00000  -0.06872  -0.07429   3.14109
   D31       -1.15320   0.00677   0.00000   0.00364   0.00420  -1.14901
   D32        3.08959   0.00503   0.00000  -0.01149  -0.01077   3.07882
   D33        1.01905   0.00065   0.00000   0.00079   0.00128   1.02033
   D34        3.09894   0.00940   0.00000   0.00464   0.00484   3.10378
   D35        1.05855   0.00765   0.00000  -0.01050  -0.01013   1.04842
   D36       -1.01200   0.00328   0.00000   0.00178   0.00193  -1.01007
   D37        0.66591  -0.01336   0.00000   0.03583   0.03983   0.70574
   D38       -1.37448  -0.01511   0.00000   0.02069   0.02486  -1.34962
   D39        2.83817  -0.01948   0.00000   0.03297   0.03692   2.87508
   D40        2.15314   0.01351   0.00000  -0.00860  -0.00886   2.14428
   D41        0.18044   0.02988   0.00000  -0.00385  -0.00715   0.17329
   D42       -2.16180   0.02253   0.00000   0.03039   0.02959  -2.13221
   D43        0.63999   0.00589   0.00000  -0.01371  -0.01361   0.62638
   D44        2.69631  -0.00335   0.00000   0.00678   0.00679   2.70310
   D45       -1.49604   0.00739   0.00000  -0.00254  -0.00266  -1.49871
   D46        2.70588   0.00598   0.00000  -0.01056  -0.01045   2.69542
   D47       -1.52099  -0.00326   0.00000   0.00993   0.00995  -1.51104
   D48        0.56984   0.00748   0.00000   0.00061   0.00049   0.57033
   D49       -0.15880   0.01247   0.00000  -0.00239  -0.00357  -0.16237
   D50        2.90026   0.01525   0.00000   0.00094  -0.00076   2.89950
   D51       -2.94505  -0.01331   0.00000   0.01019   0.01174  -2.93331
   D52       -0.97045  -0.00871   0.00000   0.01029   0.01292  -0.95753
   D53        1.46072   0.01153   0.00000   0.00734   0.00556   1.46627
   D54       -1.59659   0.00781   0.00000   0.00323   0.00201  -1.59458
   D55       -0.65835   0.00507   0.00000   0.00616   0.00519  -0.65316
   D56        2.56753   0.00135   0.00000   0.00204   0.00164   2.56917
   D57       -2.77181   0.00761   0.00000   0.00093   0.00002  -2.77179
   D58        0.45406   0.00388   0.00000  -0.00318  -0.00353   0.45054
   D59        3.13425  -0.00266   0.00000  -0.00308  -0.00281   3.13143
   D60       -0.09138   0.00114   0.00000   0.00177   0.00150  -0.08988
   D61        2.29479   0.00033   0.00000   0.07983   0.07894   2.37373
   D62        2.70998  -0.03113   0.00000  -0.04074  -0.03908   2.67090
   D63        0.40451  -0.01193   0.00000   0.10547   0.10465   0.50915
   D64        0.81970  -0.04340   0.00000  -0.01509  -0.01338   0.80632
         Item               Value     Threshold  Converged?
 Maximum Force            0.449133     0.000450     NO 
 RMS     Force            0.050051     0.000300     NO 
 Maximum Displacement     0.377925     0.001800     NO 
 RMS     Displacement     0.073475     0.001200     NO 
 Predicted change in Energy=-9.488661D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 15:36:00 2021, MaxMem=  4294967296 cpu:        54.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.672511   -0.007261   -1.600229
      2          6           0       -2.995378    0.540065   -0.343183
      3          1           0       -3.022145   -0.708860   -2.114545
      4          1           0       -3.910987    0.808460   -2.276036
      5          1           0       -4.602681   -0.515248   -1.368997
      6          7           0       -1.740378    1.194673   -0.683976
      7          1           0       -1.457584    1.882841    0.000410
      8          1           0       -1.822479    1.666596   -1.569438
      9          6           0       -2.684418   -0.607370    0.606624
     10          1           0       -3.677394    1.223088    0.165104
     11          8           0       -3.694037   -1.213174    1.184686
     12          1           0       -4.546280   -0.821643    0.989753
     13          8           0       -1.560250   -0.989772    0.820661
     14          1           0        1.849845    1.357689    1.353080
     15          6           0        2.643335    1.189865    0.545009
     16          7           0        1.469031    0.596736   -1.564137
     17          1           0        2.818556    2.212438    0.221642
     18          1           0        1.268298    1.584243   -1.563441
     19          8           0        1.351966   -1.599167   -0.024900
     20          6           0        2.604043    0.299168   -0.705446
     21          1           0        3.486006    0.902929    1.171315
     22          6           0        2.449189   -1.146860   -0.267640
     23          1           0        1.669319    0.335540   -2.518865
     24          8           0        3.499679   -1.888478   -0.062244
     25          1           0        3.556675    0.412374   -1.224854
     26          1           0        4.325348   -1.456585   -0.288562
     27         29           0        0.153951   -0.055032   -0.035507
     28         17           0        0.842398    1.477832    1.334164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529131   0.000000
     3  H    1.086157   2.167546   0.000000
     4  H    1.085812   2.155528   1.765894   0.000000
     5  H    1.084775   2.179314   1.758244   1.747388   0.000000
     6  N    2.453019   1.455910   2.704236   2.719441   3.403801
     7  H    3.322715   2.070244   3.692940   3.515066   4.185421
     8  H    2.495068   2.036778   2.716456   2.365913   3.539795
     9  C    2.491316   1.521656   2.743924   3.437845   2.755231
    10  H    2.151786   1.090881   3.059179   2.487096   2.496285
    11  O    3.034871   2.428242   3.404512   4.013810   2.798935
    12  H    2.852139   2.456881   3.460112   3.704890   2.379236
    13  O    3.359714   2.398859   3.291122   4.283589   3.778381
    14  H    6.409488   5.198268   6.327032   6.830763   7.249323
    15  C    6.776803   5.745103   6.540340   7.145832   7.686064
    16  N    5.177023   4.628702   4.709373   5.431043   6.175781
    17  H    7.097903   6.075993   6.935817   7.314117   8.065059
    18  H    5.190937   4.556124   4.895911   5.285322   6.238114
    19  O    5.501017   4.855617   4.928703   6.209908   6.199944
    20  C    6.347413   5.616295   5.886907   6.720993   7.282887
    21  H    7.730088   6.665861   7.466644   8.161413   8.596003
    22  C    6.367863   5.700414   5.791234   6.950451   7.165249
    23  H    5.431072   5.151195   4.823285   5.605572   6.433041
    24  O    7.572627   6.939922   6.938129   8.190991   8.321154
    25  H    7.251078   6.612341   6.732726   7.551679   8.213182
    26  H    8.233271   7.588321   7.607822   8.770274   9.042298
    27  Cu   4.134301   3.219794   3.851945   4.721156   4.961406
    28  Cl   5.585746   4.292018   5.622269   6.006353   6.397526
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010907   0.000000
     8  H    1.006725   1.626140   0.000000
     9  C    2.409194   2.841438   3.263297   0.000000
    10  H    2.115130   2.321628   2.577992   2.128736   0.000000
    11  O    3.620277   3.998693   4.402386   1.311673   2.641061
    12  H    3.839268   4.222923   4.489976   1.912911   2.369796
    13  O    2.658604   2.989190   3.582963   1.206564   3.131901
    14  H    4.131086   3.611729   4.703456   4.997819   5.655066
    15  C    4.552732   4.194561   4.964036   5.623060   6.332223
    16  N    3.381201   3.559065   3.461021   4.838720   5.465188
    17  H    4.758138   4.294526   5.004510   6.195342   6.571102
    18  H    3.158695   3.156774   3.091880   5.013613   5.251492
    19  O    4.219302   4.474214   4.809148   4.204151   5.770242
    20  C    4.435807   4.416227   4.712795   5.523690   6.408427
    21  H    5.553585   5.174005   6.022867   6.377618   7.240805
    22  C    4.817528   4.951142   5.278007   5.235390   6.583231
    23  H    3.966227   4.303301   3.855616   5.441763   6.048038
    24  O    6.111511   6.229063   6.575375   6.350723   7.825849
    25  H    5.381758   5.367154   5.534177   6.583725   7.410870
    26  H    6.631632   6.684128   7.013607   7.117538   8.451647
    27  Cu   2.360245   2.520652   3.036976   2.962051   4.043889
    28  Cl   3.289954   2.689395   3.945643   4.161227   4.675480
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957922   0.000000
    13  O    2.176113   2.995536   0.000000
    14  H    6.113290   6.766972   4.174062   0.000000
    15  C    6.807795   7.478939   4.743093   1.144889   0.000000
    16  N    6.122832   6.687161   4.169031   3.038786   2.485817
    17  H    7.421330   8.002278   5.457739   1.717309   1.086704
    18  H    6.324754   6.790906   4.506682   2.982552   2.547905
    19  O    5.203291   6.035178   3.093112   3.299956   3.125881
    20  C    6.747265   7.433507   4.618626   2.434504   1.535748
    21  H    7.485392   8.217344   5.400924   1.707884   1.088433
    22  C    6.312913   7.115011   4.157484   3.042813   2.481607
    23  H    6.699282   7.230708   4.831045   4.008657   3.326544
    24  O    7.332150   8.184271   5.214411   3.906750   3.252426
    25  H    7.811602   8.490299   5.686218   3.233054   2.138012
    26  H    8.157220   8.985712   6.007375   4.091851   3.244642
    27  Cu   4.199664   4.871450   2.131959   2.607683   2.843202
    28  Cl   5.276656   5.868906   3.482165   1.014762   1.987226
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.760565   0.000000
    18  H    1.007703   2.446314   0.000000
    19  O    2.684203   4.091455   3.536695   0.000000
    20  C    1.454011   2.136846   2.042496   2.373713   0.000000
    21  H    3.412424   1.749909   3.586266   3.499363   2.159773
    22  C    2.383640   3.414779   3.245385   1.211364   1.518766
    23  H    1.009873   3.514808   1.622625   3.172327   2.040470
    24  O    3.543375   4.166778   4.392317   2.167433   2.449830
    25  H    2.123055   2.424335   2.593181   3.216665   1.090922
    26  H    3.741893   3.999057   4.496388   2.988452   2.493863
    27  Cu   2.119186   3.508229   2.502714   1.954407   2.564610
    28  Cl   3.093403   2.383810   2.930670   3.402152   2.941538
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.710575   0.000000
    23  H    4.152073   2.806014   0.000000
    24  O    3.051853   1.302196   3.785691   0.000000
    25  H    2.446889   2.138690   2.289647   2.578533   0.000000
    26  H    2.898800   1.901668   3.903902   0.958896   2.227220
    27  Cu   3.671062   2.552272   2.935294   3.815251   3.634770
    28  Cl   2.710295   3.469374   4.102981   4.510337   3.879571
                   26         27         28
    26  H    0.000000
    27  Cu   4.407827   0.000000
    28  Cl   4.834768   2.167862   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.680779    0.110127    1.583651
      2          6           0       -2.993484   -0.518867    0.371119
      3          1           0       -3.036211    0.847576    2.053161
      4          1           0       -3.920969   -0.658628    2.311877
      5          1           0       -4.611109    0.597644    1.312450
      6          7           0       -1.738564   -1.143965    0.763678
      7          1           0       -1.448916   -1.876018    0.129537
      8          1           0       -1.824935   -1.554859    1.678665
      9          6           0       -2.680119    0.562466   -0.652579
     10          1           0       -3.669804   -1.237493   -0.093841
     11          8           0       -3.687927    1.123670   -1.276965
     12          1           0       -4.540115    0.743053   -1.061277
     13          8           0       -1.555857    0.933715   -0.884970
     14          1           0        1.865609   -1.431474   -1.234608
     15          6           0        2.653155   -1.206024   -0.434787
     16          7           0        1.462902   -0.475260    1.621561
     17          1           0        2.829686   -2.203549   -0.041459
     18          1           0        1.265518   -1.461286    1.686799
     19          8           0        1.348616    1.610362   -0.064281
     20          6           0        2.602566   -0.232468    0.751868
     21          1           0        3.498983   -0.959147   -1.073780
     22          6           0        2.445729    1.179818    0.215677
     23          1           0        1.655975   -0.148945    2.557556
     24          8           0        3.495044    1.909754   -0.033012
     25          1           0        3.552114   -0.306428    1.283845
     26          1           0        4.320650    1.497421    0.227441
     27         29           0        0.155784    0.065957    0.043754
     28         17           0        0.858471   -1.553903   -1.213987
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9823447      0.3302404      0.3111444
 Leave Link  202 at Fri Jul 23 15:36:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1623.8985447052 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 15:36:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.03D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.73D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 15:36:01 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 15:36:02 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968    0.006517   -0.000905   -0.004624 Ang=   0.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7564 S= 0.5032
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.65113270769    
 Leave Link  401 at Fri Jul 23 15:36:06 2021, MaxMem=  4294967296 cpu:        56.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.08627136088    
 DIIS: error= 7.01D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.08627136088     IErMin= 1 ErrMin= 7.01D-03
 ErrMax= 7.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01
 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.386 Goal=   None    Shift=    0.000
 Gap=     0.408 Goal=   None    Shift=    0.000
 GapD=    0.386 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.92D-03 MaxDP=6.50D-01              OVMax= 3.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.62D-03    CP:  1.02D+00
 E= -2747.10591854223     Delta-E=       -0.019647181347 Rises=F Damp=F
 DIIS: error= 7.02D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.10591854223     IErMin= 2 ErrMin= 7.02D-04
 ErrMax= 7.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 1.52D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03
 Coeff-Com: -0.105D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D-01 0.101D+01
 Gap=     0.259 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=2.86D-03 MaxDP=3.48D-01 DE=-1.96D-02 OVMax= 1.51D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.55D-03    CP:  1.05D+00  1.01D+00
 E= -2747.10622185321     Delta-E=       -0.000303310981 Rises=F Damp=F
 DIIS: error= 1.47D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.10622185321     IErMin= 2 ErrMin= 7.02D-04
 ErrMax= 1.47D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-03 BMatP= 3.29D-03
 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01
 Coeff-Com: -0.244D-01 0.618D+00 0.406D+00
 Coeff-En:   0.000D+00 0.344D+00 0.656D+00
 Coeff:     -0.506D-02 0.401D+00 0.604D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=3.38D-03 MaxDP=4.60D-01 DE=-3.03D-04 OVMax= 8.27D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-03    CP:  1.02D+00  1.08D+00  2.31D-01
 E= -2747.10654987524     Delta-E=       -0.000328022032 Rises=F Damp=F
 DIIS: error= 1.30D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.10654987524     IErMin= 2 ErrMin= 7.02D-04
 ErrMax= 1.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 3.29D-03
 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01
 Coeff-Com: -0.104D-01 0.113D+00 0.438D+00 0.460D+00
 Coeff-En:   0.000D+00 0.000D+00 0.379D+00 0.621D+00
 Coeff:     -0.225D-02 0.245D-01 0.392D+00 0.586D+00
 Gap=     0.254 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.04D-03 MaxDP=2.70D-01 DE=-3.28D-04 OVMax= 5.00D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.33D-04    CP:  1.04D+00  1.04D+00  7.05D-01  4.07D-01
 E= -2747.10691749908     Delta-E=       -0.000367623839 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.10691749908     IErMin= 5 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 3.29D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com:  0.121D-03-0.778D-01 0.127D+00 0.372D+00 0.579D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.986D-01 0.901D+00
 Coeff:      0.121D-03-0.775D-01 0.127D+00 0.371D+00 0.580D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=5.44D-04 MaxDP=6.92D-02 DE=-3.68D-04 OVMax= 1.70D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.85D-05    CP:  1.03D+00  1.05D+00  6.22D-01  6.33D-01  7.07D-01
 E= -2747.10696956595     Delta-E=       -0.000052066876 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.10696956595     IErMin= 6 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 5.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-03-0.421D-01 0.250D-01 0.131D+00 0.257D+00 0.628D+00
 Coeff:      0.754D-03-0.421D-01 0.250D-01 0.131D+00 0.257D+00 0.628D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=3.50D-03 DE=-5.21D-05 OVMax= 6.74D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  1.03D+00  1.05D+00  6.30D-01  6.36D-01  7.34D-01
                    CP:  9.38D-01
 E= -2747.10697103557     Delta-E=       -0.000001469620 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.10697103557     IErMin= 7 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 5.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.213D-02-0.183D-01-0.340D-01-0.360D-01 0.212D+00
 Coeff-Com:  0.874D+00
 Coeff:      0.216D-03 0.213D-02-0.183D-01-0.340D-01-0.360D-01 0.212D+00
 Coeff:      0.874D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.96D-03 DE=-1.47D-06 OVMax= 5.24D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.51D-06    CP:  1.03D+00  1.05D+00  6.32D-01  6.38D-01  7.67D-01
                    CP:  1.00D+00  1.34D+00
 E= -2747.10697136255     Delta-E=       -0.000000326981 Rises=F Damp=F
 DIIS: error= 5.08D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.10697136255     IErMin= 8 ErrMin= 5.08D-06
 ErrMax= 5.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-04 0.981D-02-0.137D-01-0.433D-01-0.705D-01-0.255D-01
 Coeff-Com:  0.408D+00 0.736D+00
 Coeff:     -0.568D-04 0.981D-02-0.137D-01-0.433D-01-0.705D-01-0.255D-01
 Coeff:      0.408D+00 0.736D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=8.47D-04 DE=-3.27D-07 OVMax= 2.26D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  1.03D+00  1.05D+00  6.33D-01  6.40D-01  7.75D-01
                    CP:  1.07D+00  1.42D+00  1.24D+00
 E= -2747.10697143093     Delta-E=       -0.000000068380 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.10697143093     IErMin= 9 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-09 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-04 0.222D-02-0.145D-02-0.727D-02-0.137D-01-0.268D-01
 Coeff-Com:  0.137D-01 0.166D+00 0.867D+00
 Coeff:     -0.367D-04 0.222D-02-0.145D-02-0.727D-02-0.137D-01-0.268D-01
 Coeff:      0.137D-01 0.166D+00 0.867D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=2.16D-04 DE=-6.84D-08 OVMax= 7.26D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.75D-01
                    CP:  1.08D+00  1.47D+00  1.33D+00  1.19D+00
 E= -2747.10697143600     Delta-E=       -0.000000005070 Rises=F Damp=F
 DIIS: error= 8.78D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.10697143600     IErMin=10 ErrMin= 8.78D-07
 ErrMax= 8.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 9.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-05-0.757D-03 0.174D-02 0.431D-02 0.614D-02-0.655D-02
 Coeff-Com: -0.624D-01-0.597D-01 0.354D+00 0.763D+00
 Coeff:     -0.577D-05-0.757D-03 0.174D-02 0.431D-02 0.614D-02-0.655D-02
 Coeff:     -0.624D-01-0.597D-01 0.354D+00 0.763D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.44D-04 DE=-5.07D-09 OVMax= 2.79D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.57D-07    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.39D+00  1.35D+00  1.21D+00
 E= -2747.10697143697     Delta-E=       -0.000000000970 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.10697143697     IErMin=11 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-05-0.630D-03 0.920D-03 0.278D-02 0.436D-02 0.131D-02
 Coeff-Com: -0.263D-01-0.472D-01 0.143D-01 0.296D+00 0.755D+00
 Coeff:      0.325D-05-0.630D-03 0.920D-03 0.278D-02 0.436D-02 0.131D-02
 Coeff:     -0.263D-01-0.472D-01 0.143D-01 0.296D+00 0.755D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=4.29D-05 DE=-9.70D-10 OVMax= 8.43D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.42D+00  1.40D+00  1.25D+00
                    CP:  1.05D+00
 E= -2747.10697143717     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.10697143717     IErMin=12 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 3.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.117D-03 0.844D-04 0.385D-03 0.657D-03 0.146D-02
 Coeff-Com: -0.311D-03-0.827D-02-0.473D-01 0.472D-04 0.289D+00 0.764D+00
 Coeff:      0.191D-05-0.117D-03 0.844D-04 0.385D-03 0.657D-03 0.146D-02
 Coeff:     -0.311D-03-0.827D-02-0.473D-01 0.472D-04 0.289D+00 0.764D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=2.26D-05 DE=-1.96D-10 OVMax= 3.17D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.33D-08    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.42D+00  1.41D+00  1.32D+00
                    CP:  1.18D+00  1.03D+00
 E= -2747.10697143721     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.10697143721     IErMin=13 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 6.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-06 0.888D-04-0.173D-03-0.463D-03-0.701D-03 0.398D-03
 Coeff-Com:  0.597D-02 0.720D-02-0.264D-01-0.690D-01-0.399D-01 0.374D+00
 Coeff-Com:  0.749D+00
 Coeff:      0.192D-06 0.888D-04-0.173D-03-0.463D-03-0.701D-03 0.398D-03
 Coeff:      0.597D-02 0.720D-02-0.264D-01-0.690D-01-0.399D-01 0.374D+00
 Coeff:      0.749D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=8.38D-08 MaxDP=1.17D-05 DE=-4.37D-11 OVMax= 1.52D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.91D-08    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.42D+00  1.41D+00  1.34D+00
                    CP:  1.26D+00  1.13D+00  1.32D+00
 E= -2747.10697143722     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.10697143722     IErMin=14 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-06 0.449D-04-0.644D-04-0.199D-03-0.309D-03-0.123D-03
 Coeff-Com:  0.171D-02 0.337D-02 0.352D-03-0.195D-01-0.615D-01-0.204D-01
 Coeff-Com:  0.199D+00 0.897D+00
 Coeff:     -0.257D-06 0.449D-04-0.644D-04-0.199D-03-0.309D-03-0.123D-03
 Coeff:      0.171D-02 0.337D-02 0.352D-03-0.195D-01-0.615D-01-0.204D-01
 Coeff:      0.199D+00 0.897D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=7.69D-06 DE=-5.46D-12 OVMax= 5.63D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.42D+00  1.41D+00  1.34D+00
                    CP:  1.29D+00  1.23D+00  1.47D+00  1.21D+00
 E= -2747.10697143714     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.10697143722     IErMin=15 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-07-0.843D-05 0.214D-04 0.520D-04 0.759D-04-0.100D-03
 Coeff-Com: -0.819D-03-0.731D-03 0.532D-02 0.976D-02-0.371D-02-0.788D-01
 Coeff-Com: -0.105D+00 0.179D+00 0.995D+00
 Coeff:     -0.896D-07-0.843D-05 0.214D-04 0.520D-04 0.759D-04-0.100D-03
 Coeff:     -0.819D-03-0.731D-03 0.532D-02 0.976D-02-0.371D-02-0.788D-01
 Coeff:     -0.105D+00 0.179D+00 0.995D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.99D-06 DE= 7.82D-11 OVMax= 2.67D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.98D-09    CP:  1.03D+00  1.05D+00  6.32D-01  6.39D-01  7.76D-01
                    CP:  1.08D+00  1.48D+00  1.42D+00  1.41D+00  1.34D+00
                    CP:  1.30D+00  1.25D+00  1.59D+00  1.39D+00  1.29D+00
 E= -2747.10697143712     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.10697143722     IErMin=16 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 4.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-07-0.114D-04 0.187D-04 0.540D-04 0.823D-04-0.267D-05
 Coeff-Com: -0.551D-03-0.867D-03 0.122D-02 0.645D-02 0.125D-01-0.160D-01
 Coeff-Com: -0.679D-01-0.145D+00 0.242D+00 0.968D+00
 Coeff:      0.285D-07-0.114D-04 0.187D-04 0.540D-04 0.823D-04-0.267D-05
 Coeff:     -0.551D-03-0.867D-03 0.122D-02 0.645D-02 0.125D-01-0.160D-01
 Coeff:     -0.679D-01-0.145D+00 0.242D+00 0.968D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=6.20D-09 MaxDP=8.15D-07 DE= 2.00D-11 OVMax= 1.71D-07

 SCF Done:  E(UBHandHLYP) =  -2747.10697144     A.U. after   16 cycles
            NFock= 16  Conv=0.62D-08     -V/T= 2.0022
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7563 S= 0.5031
 <L.S>= 0.000000000000E+00
 KE= 2.741080968385D+03 PE=-9.761929646377D+03 EE= 2.649843161849D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7563,   after     0.7500
 Leave Link  502 at Fri Jul 23 15:38:28 2021, MaxMem=  4294967296 cpu:      2255.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14306224D+03


 **** Warning!!: The largest beta MO coefficient is  0.12203970D+03

 Leave Link  801 at Fri Jul 23 15:38:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 15:38:30 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 15:38:30 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 15:43:01 2021, MaxMem=  4294967296 cpu:      4299.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.40D+02 1.58D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.63D+01 3.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-01 5.65D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-03 6.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-07 6.50D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-09 5.89D-06.
     49 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-11 3.68D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-13 5.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.33D-15 9.37D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.50D-16 2.10D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   645 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      119.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 16:01:42 2021, MaxMem=  4294967296 cpu:     17913.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 16:01:43 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 16:01:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 16:05:30 2021, MaxMem=  4294967296 cpu:      3631.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.01394285D-01-2.47469544D+00 1.91120052D+00
 Polarizability= 1.52448679D+02 1.82988622D+00 1.03854776D+02
                 2.71790080D+00-5.02294996D-01 1.02107402D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000302083    0.001196193   -0.000454554
      2        6           0.002397651   -0.000550373    0.000635852
      3        1           0.000274430    0.000226686    0.000413514
      4        1          -0.000036371    0.000088771   -0.000120254
      5        1          -0.000004486   -0.000177735    0.000252826
      6        7          -0.000553701    0.003988171   -0.000864226
      7        1          -0.008615929    0.000406826   -0.002399335
      8        1           0.000478978    0.000202979   -0.000232152
      9        6           0.009679373   -0.001141424   -0.000807618
     10        1          -0.001376734   -0.000430023    0.000260548
     11        8          -0.006039434   -0.001704020    0.003253989
     12        1           0.000604162   -0.000144217   -0.000301867
     13        8          -0.008727312   -0.000285055    0.001910932
     14        1           0.360049218   -0.045290313    0.068376292
     15        6           0.207876420   -0.018272488   -0.133692911
     16        7           0.011251817    0.013481142   -0.005370666
     17        1           0.001259023   -0.001241841    0.001778505
     18        1           0.003065304    0.001283975   -0.003935166
     19        8           0.022430198   -0.011858556   -0.004294697
     20        6           0.005322748   -0.003328205    0.002068927
     21        1          -0.001514207   -0.001945027    0.004736716
     22        6          -0.013162691   -0.013149257    0.008929220
     23        1          -0.004680560   -0.002977443    0.001040194
     24        8           0.014203497   -0.000609524   -0.001018448
     25        1           0.001649782    0.002693985    0.000044706
     26        1           0.000153563   -0.001858998   -0.000234003
     27       29          -0.053195350   -0.012963410   -0.014225356
     28       17          -0.543091474    0.094359183    0.074249034
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.543091474 RMS     0.078107093
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 16:05:31 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.331271294 RMS     0.036913989
 Search for a local minimum.
 Step number   3 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36914D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.30D-02 DEPred=-9.49D-02 R= 9.80D-01
 TightC=F SS=  1.41D+00  RLast= 3.68D-01 DXNew= 5.0454D-01 1.1033D+00
 Trust test= 9.80D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0
 Use linear search instead of GDIIS.
 Linear search step of   0.536 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.85421.
 Iteration  1 RMS(Cart)=  0.11951521 RMS(Int)=  0.01449782
 Iteration  2 RMS(Cart)=  0.01558988 RMS(Int)=  0.01312948
 Iteration  3 RMS(Cart)=  0.00051462 RMS(Int)=  0.01312832
 Iteration  4 RMS(Cart)=  0.00003031 RMS(Int)=  0.01312832
 Iteration  5 RMS(Cart)=  0.00000186 RMS(Int)=  0.01312832
 Iteration  6 RMS(Cart)=  0.00000011 RMS(Int)=  0.01312832
 ITry= 1 IFail=0 DXMaxC= 6.21D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88964  -0.00079  -0.00178   0.00000  -0.00178   2.88786
    R2        2.05254  -0.00018  -0.00023   0.00000  -0.00023   2.05231
    R3        2.05189   0.00015   0.00024   0.00000   0.00024   2.05213
    R4        2.04993   0.00014   0.00020   0.00000   0.00020   2.05013
    R5        2.75127  -0.00461   0.00030   0.00000   0.00030   2.75157
    R6        2.87551   0.00676   0.00192   0.00000   0.00192   2.87743
    R7        2.06147   0.00071   0.00089   0.00000   0.00089   2.06236
    R8        1.91034  -0.00376  -0.00232   0.00000  -0.00232   1.90802
    R9        1.90243   0.00026   0.00016   0.00000   0.00016   1.90260
   R10        2.47870   0.00634   0.00750   0.00000   0.00750   2.48620
   R11        2.28008   0.00338  -0.00375   0.00000  -0.00375   2.27632
   R12        1.81021  -0.00053  -0.00058   0.00000  -0.00058   1.80963
   R13        4.02882   0.00923   0.03204   0.00000   0.03204   4.06086
   R14        2.16353   0.01101   0.03948   0.00000   0.09726   2.26079
   R15        1.91762   0.33127   0.21962   0.00000   0.27926   2.19689
   R16        2.05357  -0.00149   0.00248   0.00000   0.00248   2.05605
   R17        2.90214   0.00000  -0.00721   0.00000  -0.00712   2.89502
   R18        2.05684   0.00207   0.00001   0.00000   0.00001   2.05685
   R19        3.75531   0.25161   0.25916   0.00000   0.18619   3.94151
   R20        1.90428   0.00064   0.00053   0.00000   0.00053   1.90481
   R21        2.74768  -0.00023  -0.00146   0.00000  -0.00146   2.74623
   R22        1.90838  -0.00114  -0.00136   0.00000  -0.00136   1.90703
   R23        2.28915   0.01481  -0.01634   0.00000  -0.00904   2.28011
   R24        3.69329   0.03772   0.02292   0.00000   0.02548   3.71877
   R25        2.87005   0.01442   0.01598   0.00000   0.01952   2.88957
   R26        2.06154   0.00170   0.00151   0.00000   0.00151   2.06306
   R27        2.46079   0.01279   0.01596   0.00000   0.01596   2.47675
   R28        1.81205  -0.00065  -0.00130   0.00000  -0.00130   1.81075
   R29        4.09667   0.03686   0.05803   0.00000   0.05545   4.15212
    A1        1.93405  -0.00074  -0.00096   0.00000  -0.00096   1.93309
    A2        1.91772   0.00025   0.00080   0.00000   0.00080   1.91852
    A3        1.95206  -0.00017  -0.00110   0.00000  -0.00110   1.95096
    A4        1.89870   0.00022   0.00028   0.00000   0.00028   1.89898
    A5        1.88797   0.00036   0.00064   0.00000   0.00064   1.88861
    A6        1.87145   0.00012   0.00041   0.00000   0.00041   1.87187
    A7        1.92861  -0.00245   0.00146   0.00000   0.00145   1.93006
    A8        1.91104  -0.00562  -0.00025   0.00000  -0.00026   1.91078
    A9        1.90741   0.00236   0.00165   0.00000   0.00166   1.90907
   A10        1.88494   0.01133   0.00355   0.00000   0.00355   1.88848
   A11        1.94601  -0.00387  -0.00460   0.00000  -0.00459   1.94142
   A12        1.88501  -0.00177  -0.00184   0.00000  -0.00183   1.88317
   A13        1.97007  -0.01016  -0.01389   0.00000  -0.01392   1.95614
   A14        1.92448   0.00165   0.00103   0.00000   0.00100   1.92547
   A15        1.87460   0.00128  -0.00049   0.00000  -0.00055   1.87406
   A16        2.05563  -0.01554  -0.00629   0.00000  -0.00629   2.04934
   A17        2.14138   0.02820   0.00659   0.00000   0.00659   2.14797
   A18        2.08587  -0.01271  -0.00025   0.00000  -0.00025   2.08561
   A19        1.98925  -0.00062  -0.00147   0.00000  -0.00147   1.98777
   A20        2.13998   0.04038  -0.00588   0.00000  -0.00588   2.13410
   A21        1.75569  -0.00913  -0.18585   0.00000  -0.16194   1.59374
   A22        2.26787   0.04227   0.20182   0.00000   0.15125   2.41912
   A23        1.74070  -0.03908  -0.01697   0.00000  -0.00376   1.73694
   A24        1.88345  -0.00430  -0.03147   0.00000  -0.01690   1.86655
   A25        1.86968  -0.00263   0.01534   0.00000   0.01468   1.88437
   A26        1.69908   0.01267   0.08381   0.00000   0.08033   1.77942
   A27        1.91287   0.00587  -0.00329   0.00000  -0.00948   1.90339
   A28        1.96514  -0.03356  -0.03499   0.00000  -0.02374   1.94140
   A29        2.10752   0.02198  -0.01729   0.00000  -0.03362   2.07390
   A30        1.93439  -0.00089   0.00014   0.00000   0.00013   1.93452
   A31        1.86881  -0.00161  -0.00020   0.00000  -0.00023   1.86858
   A32        1.92897   0.00494   0.00947   0.00000   0.00946   1.93843
   A33        1.83292   0.03576   0.02681   0.00000   0.02601   1.85893
   A34        1.96290   0.00552  -0.02205   0.00000  -0.02581   1.93709
   A35        1.89663  -0.00657   0.03282   0.00000   0.03254   1.92917
   A36        1.88089  -0.00248  -0.01077   0.00000  -0.00712   1.87377
   A37        1.86032   0.00332   0.01588   0.00000   0.01589   1.87621
   A38        1.95977  -0.00543   0.01364   0.00000   0.01314   1.97291
   A39        1.90190   0.00569  -0.02897   0.00000  -0.02776   1.87414
   A40        2.10090   0.00850   0.02969   0.00000   0.03037   2.13127
   A41        2.07881   0.00352  -0.00173   0.00000  -0.00243   2.07638
   A42        2.10070  -0.01178  -0.02749   0.00000  -0.02761   2.07309
   A43        1.98328   0.00278   0.00488   0.00000   0.00488   1.98816
   A44        1.71559   0.01048  -0.05499   0.00000  -0.04859   1.66699
   A45        1.88771   0.00278   0.02233   0.00000   0.02870   1.91641
   A46        1.93966  -0.01123   0.01125   0.00000  -0.00543   1.93423
   A47        1.81661   0.02894   0.26137   0.00000   0.18916   2.00577
   A48        1.50519   0.00391   0.00391   0.00000   0.01681   1.52200
    D1        1.01629   0.00461   0.00316   0.00000   0.00316   1.01945
    D2       -1.05781  -0.00433  -0.00193   0.00000  -0.00193  -1.05974
    D3       -3.11929  -0.00028  -0.00053   0.00000  -0.00053  -3.11982
    D4       -1.08251   0.00465   0.00291   0.00000   0.00291  -1.07959
    D5        3.12658  -0.00430  -0.00218   0.00000  -0.00218   3.12440
    D6        1.06510  -0.00025  -0.00078   0.00000  -0.00078   1.06432
    D7        3.12442   0.00444   0.00257   0.00000   0.00257   3.12699
    D8        1.05033  -0.00451  -0.00253   0.00000  -0.00253   1.04780
    D9       -1.01115  -0.00045  -0.00113   0.00000  -0.00112  -1.01228
   D10        2.72142  -0.00376   0.02133   0.00000   0.02134   2.74277
   D11        0.62484   0.00027   0.03061   0.00000   0.03059   0.65543
   D12       -1.47187  -0.00507   0.02406   0.00000   0.02408  -1.44779
   D13        2.71473  -0.00104   0.03334   0.00000   0.03333   2.74806
   D14        0.59643  -0.00242   0.02135   0.00000   0.02137   0.61780
   D15       -1.50016   0.00161   0.03063   0.00000   0.03062  -1.46954
   D16       -1.20362  -0.00152  -0.01582   0.00000  -0.01582  -1.21944
   D17        1.91100  -0.00414  -0.01350   0.00000  -0.01350   1.89750
   D18        2.97863  -0.00207  -0.01957   0.00000  -0.01957   2.95906
   D19       -0.18993  -0.00469  -0.01725   0.00000  -0.01725  -0.20718
   D20        0.87178  -0.00290  -0.01505   0.00000  -0.01505   0.85673
   D21       -2.29678  -0.00552  -0.01273   0.00000  -0.01273  -2.30951
   D22       -0.07018  -0.00071  -0.00019   0.00000  -0.00020  -0.07038
   D23        3.09750   0.00116  -0.00256   0.00000  -0.00255   3.09495
   D24        0.04863  -0.00094  -0.07789   0.00000  -0.07790  -0.02927
   D25       -3.12038  -0.00363  -0.07562   0.00000  -0.07562   3.08719
   D26       -2.67579   0.00225   0.08357   0.00000   0.07622  -2.59957
   D27        1.59067   0.00916   0.08759   0.00000   0.09494   1.68561
   D28        0.97175   0.02307  -0.13234   0.00000  -0.14707   0.82468
   D29       -1.08361   0.01989  -0.16010   0.00000  -0.17183  -1.25544
   D30        3.14109   0.01807  -0.13774   0.00000  -0.15233   2.98876
   D31       -1.14901   0.00484   0.00778   0.00000   0.01099  -1.13802
   D32        3.07882   0.00167  -0.01998   0.00000  -0.01377   3.06505
   D33        1.02033  -0.00015   0.00238   0.00000   0.00573   1.02606
   D34        3.10378   0.00722   0.00898   0.00000   0.00785   3.11163
   D35        1.04842   0.00404  -0.01878   0.00000  -0.01690   1.03152
   D36       -1.01007   0.00223   0.00358   0.00000   0.00260  -1.00747
   D37        0.70574   0.00210   0.07385   0.00000   0.08532   0.79106
   D38       -1.34962  -0.00108   0.04609   0.00000   0.06057  -1.28905
   D39        2.87508  -0.00290   0.06845   0.00000   0.08006   2.95514
   D40        2.14428   0.00507  -0.01643   0.00000  -0.01371   2.13057
   D41        0.17329   0.01411  -0.01325   0.00000  -0.02708   0.14621
   D42       -2.13221   0.02011   0.05487   0.00000   0.04694  -2.08527
   D43        0.62638   0.00246  -0.02523   0.00000  -0.02372   0.60267
   D44        2.70310  -0.00031   0.01260   0.00000   0.01119   2.71429
   D45       -1.49871   0.00566  -0.00494   0.00000  -0.00507  -1.50378
   D46        2.69542   0.00305  -0.01939   0.00000  -0.01785   2.67757
   D47       -1.51104   0.00027   0.01845   0.00000   0.01705  -1.49399
   D48        0.57033   0.00624   0.00091   0.00000   0.00079   0.57112
   D49       -0.16237   0.00883  -0.00662   0.00000  -0.01128  -0.17364
   D50        2.89950   0.01162  -0.00141   0.00000  -0.00773   2.89176
   D51       -2.93331  -0.00838   0.02177   0.00000   0.02514  -2.90817
   D52       -0.95753  -0.00385   0.02396   0.00000   0.03258  -0.92495
   D53        1.46627   0.00952   0.01030   0.00000   0.00351   1.46978
   D54       -1.59458   0.00598   0.00372   0.00000  -0.00118  -1.59577
   D55       -0.65316   0.00467   0.00962   0.00000   0.00635  -0.64682
   D56        2.56917   0.00113   0.00304   0.00000   0.00166   2.57082
   D57       -2.77179   0.00604   0.00004   0.00000  -0.00285  -2.77464
   D58        0.45054   0.00250  -0.00654   0.00000  -0.00754   0.44300
   D59        3.13143  -0.00259  -0.00522   0.00000  -0.00427   3.12717
   D60       -0.08988   0.00115   0.00279   0.00000   0.00184  -0.08804
   D61        2.37373  -0.00063   0.14637   0.00000   0.13426   2.50799
   D62        2.67090  -0.01982  -0.07247   0.00000  -0.06175   2.60914
   D63        0.50915  -0.00909   0.19403   0.00000   0.17933   0.68848
   D64        0.80632  -0.02828  -0.02481   0.00000  -0.01669   0.78963
         Item               Value     Threshold  Converged?
 Maximum Force            0.331271     0.000450     NO 
 RMS     Force            0.036914     0.000300     NO 
 Maximum Displacement     0.621491     0.001800     NO 
 RMS     Displacement     0.129670     0.001200     NO 
 Predicted change in Energy=-1.184708D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 16:05:31 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.665054   -0.045844   -1.617127
      2          6           0       -3.080398    0.514728   -0.321251
      3          1           0       -2.944317   -0.683669   -2.120306
      4          1           0       -3.937085    0.767891   -2.282785
      5          1           0       -4.563109   -0.626743   -1.435411
      6          7           0       -1.866874    1.272218   -0.592724
      7          1           0       -1.665847    1.941025    0.136480
      8          1           0       -1.960286    1.785344   -1.453911
      9          6           0       -2.725313   -0.633260    0.613931
     10          1           0       -3.829433    1.133186    0.176253
     11          8           0       -3.719592   -1.310306    1.146777
     12          1           0       -4.585300   -0.962498    0.930902
     13          8           0       -1.590493   -0.954114    0.859373
     14          1           0        2.030870    1.686568    1.318054
     15          6           0        2.756300    1.198774    0.501306
     16          7           0        1.577546    0.668569   -1.592268
     17          1           0        3.033615    2.181028    0.124405
     18          1           0        1.477047    1.671477   -1.602354
     19          8           0        1.261951   -1.561709   -0.033458
     20          6           0        2.660346    0.266323   -0.710423
     21          1           0        3.555077    0.851918    1.154260
     22          6           0        2.379444   -1.168370   -0.262227
     23          1           0        1.757065    0.379421   -2.542300
     24          8           0        3.392429   -1.969666   -0.039597
     25          1           0        3.635193    0.269492   -1.201870
     26          1           0        4.244210   -1.588738   -0.257605
     27         29           0        0.098576    0.025465   -0.038012
     28         17           0        0.874545    1.566582    1.322336
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528188   0.000000
     3  H    1.086035   2.165934   0.000000
     4  H    1.085940   2.155370   1.766073   0.000000
     5  H    1.084881   2.177783   1.758638   1.747842   0.000000
     6  N    2.453598   1.456067   2.705528   2.719637   3.403800
     7  H    3.319580   2.060290   3.690066   3.519604   4.178325
     8  H    2.507214   2.037654   2.740150   2.372757   3.548688
     9  C    2.491142   1.522670   2.743457   3.438397   2.752697
    10  H    2.152520   1.091354   3.059179   2.488353   2.496616
    11  O    3.039901   2.427843   3.415780   4.015980   2.801155
    12  H    2.859993   2.452512   3.475693   3.707049   2.390117
    13  O    3.355863   2.402330   3.283972   4.283101   3.769569
    14  H    6.637778   5.494142   6.495601   7.030398   7.510895
    15  C    6.875364   5.933933   6.550838   7.262109   7.788269
    16  N    5.291111   4.830693   4.749169   5.558582   6.277744
    17  H    7.270768   6.352663   6.998635   7.508808   8.247838
    18  H    5.421311   4.873356   5.036213   5.531029   6.464763
    19  O    5.392702   4.821868   4.776880   6.125070   6.063906
    20  C    6.397675   5.759280   5.856833   6.800734   7.314470
    21  H    7.785683   6.805906   7.437938   8.243351   8.648570
    22  C    6.295378   5.713683   5.659490   6.908712   7.061781
    23  H    5.516899   5.324699   4.838515   5.713283   6.494780
    24  O    7.483166   6.938951   6.792458   8.139281   8.187938
    25  H    7.318845   6.777522   6.711333   7.665258   8.250450
    26  H    8.172227   7.620926   7.480891   8.751494   8.937647
    27  Cu   4.082107   3.228851   3.754732   4.677260   4.910132
    28  Cl   5.643432   4.410142   5.612408   6.065195   6.479500
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.009680   0.000000
     8  H    1.006811   1.624893   0.000000
     9  C    2.413251   2.824423   3.272748   0.000000
    10  H    2.112415   2.309824   2.564460   2.128608   0.000000
    11  O    3.623238   3.976143   4.409283   1.315639   2.631469
    12  H    3.834741   4.193418   4.486498   1.915313   2.352174
    13  O    2.672364   2.984976   3.604534   1.204577   3.136292
    14  H    4.360638   3.889291   4.860337   5.338414   5.996090
    15  C    4.751424   4.498824   5.139370   5.780754   6.594076
    16  N    3.636963   3.889385   3.712490   5.007660   5.707798
    17  H    5.035375   4.705603   5.252305   6.428461   6.942773
    18  H    3.515759   3.601942   3.442421   5.280488   5.622448
    19  O    4.258340   4.568372   4.858319   4.144804   5.764428
    20  C    4.639115   4.715699   4.920411   5.618583   6.607183
    21  H    5.711931   5.429556   6.171959   6.476187   7.454300
    22  C    4.908860   5.117781   5.383103   5.206970   6.636232
    23  H    4.210803   4.618528   4.120669   5.574856   6.258406
    24  O    6.202905   6.396144   6.689690   6.296019   7.863178
    25  H    5.625767   5.717188   5.802648   6.675937   7.639753
    26  H    6.755939   6.895166   7.163195   7.088495   8.531167
    27  Cu   2.392716   2.610174   3.056282   2.972086   4.086833
    28  Cl   3.357005   2.828437   3.973874   4.277864   4.860941
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957613   0.000000
    13  O    2.177737   2.995674   0.000000
    14  H    6.486787   7.137307   4.505315   0.000000
    15  C    6.974904   7.665165   4.863923   1.196356   0.000000
    16  N    6.283150   6.856197   4.322050   3.116376   2.460413
    17  H    7.670754   8.281309   5.634862   1.635477   1.088017
    18  H    6.591950   7.078648   4.729020   2.972496   2.507055
    19  O    5.125615   5.956458   3.050042   3.601267   3.184230
    20  C    6.829243   7.530162   4.692905   2.555006   1.531979
    21  H    7.589208   8.343125   5.461281   1.745472   1.088440
    22  C    6.261284   7.069201   4.130894   3.281686   2.515626
    23  H    6.816028   7.354555   4.955385   4.084842   3.306561
    24  O    7.240379   8.099409   5.164204   4.130993   3.276621
    25  H    7.880658   8.581552   5.749237   3.306353   2.129983
    26  H    8.091474   8.931124   5.974458   4.255491   3.249623
    27  Cu   4.215022   4.884011   2.148913   2.886510   2.954830
    28  Cl   5.423412   6.029874   3.555932   1.162542   2.085755
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.711944   0.000000
    18  H    1.007981   2.379968   0.000000
    19  O    2.739275   4.143887   3.600166   0.000000
    20  C    1.453241   2.121878   2.042105   2.399060   0.000000
    21  H    3.389346   1.760414   3.548071   3.534783   2.149537
    22  C    2.405493   3.434515   3.267261   1.206582   1.529095
    23  H    1.009155   3.462179   1.622133   3.210516   2.045600
    24  O    3.558774   4.169401   4.401002   2.169194   2.446548
    25  H    2.132038   2.403097   2.604524   3.217260   1.091722
    26  H    3.740035   3.977765   4.482694   2.990793   2.480912
    27  Cu   2.239787   3.645174   2.656446   1.967888   2.659476
    28  Cl   3.129786   2.544439   2.987947   3.431394   3.001978
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.733151   0.000000
    23  H    4.137711   2.825199   0.000000
    24  O    3.068075   1.310640   3.802124   0.000000
    25  H    2.428372   2.127741   2.310022   2.534490   0.000000
    26  H    2.902597   1.911566   3.908884   0.958208   2.171534
    27  Cu   3.748591   2.584158   3.024455   3.850976   3.731190
    28  Cl   2.779253   3.500789   4.138068   4.549687   3.959197
                   26         27         28
    26  H    0.000000
    27  Cu   4.454229   0.000000
    28  Cl   4.879232   2.197207   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.29D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.648339    0.114651    1.611515
      2          6           0       -3.048141   -0.520992    0.358088
      3          1           0       -2.941920    0.799050    2.071995
      4          1           0       -3.907118   -0.657224    2.330199
      5          1           0       -4.556741    0.664280    1.388621
      6          7           0       -1.821261   -1.234537    0.683281
      7          1           0       -1.604652   -1.947201    0.001633
      8          1           0       -1.907984   -1.689815    1.577076
      9          6           0       -2.711761    0.567648   -0.651979
     10          1           0       -3.783247   -1.186240   -0.098113
     11          8           0       -3.716909    1.187501   -1.231950
     12          1           0       -4.576552    0.838324   -0.995068
     13          8           0       -1.582428    0.893179   -0.915879
     14          1           0        2.090866   -1.701445   -1.185522
     15          6           0        2.803696   -1.145350   -0.402005
     16          7           0        1.607117   -0.497490    1.647900
     17          1           0        3.098487   -2.094198    0.041356
     18          1           0        1.525936   -1.499174    1.725778
     19          8           0        1.254412    1.615389   -0.059429
     20          6           0        2.685251   -0.134934    0.743417
     21          1           0        3.598073   -0.828062   -1.075055
     22          6           0        2.378418    1.260321    0.198213
     23          1           0        1.777474   -0.141150    2.576551
     24          8           0        3.376591    2.064268   -0.075826
     25          1           0        3.658133   -0.085775    1.236307
     26          1           0        4.234737    1.715672    0.169594
     27         29           0        0.121846    0.009805    0.050005
     28         17           0        0.932466   -1.604584   -1.200740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9459832      0.3260397      0.3030139
 Leave Link  202 at Fri Jul 23 16:05:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1602.1388775902 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 16:05:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.22D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 16:05:34 2021, MaxMem=  4294967296 cpu:        39.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 16:05:34 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960    0.001279   -0.001364   -0.008713 Ang=   1.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7574 S= 0.5037
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.76230805887    
 Leave Link  401 at Fri Jul 23 16:05:38 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.16798703541    
 DIIS: error= 1.09D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.16798703541     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-01 BMatP= 4.69D-01
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.09D-02 MaxDP=9.13D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.46D-02    CP:  1.48D+00
 E= -2745.25374624336     Delta-E=        1.914240792047 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.19D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.16798703541     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 7.19D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D+01 BMatP= 4.69D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D+00 0.220D-01
 Coeff:      0.978D+00 0.220D-01
 Gap=     0.274 Goal=   None    Shift=    0.000
 Gap=    -0.016 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=2.39D+01 DE= 1.91D+00 OVMax= 9.00D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.04D-03    CP:  9.39D-01 -5.62D-02
 E= -2747.21246452526     Delta-E=       -1.958718281900 Rises=F Damp=F
 DIIS: error= 6.00D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.21246452526     IErMin= 3 ErrMin= 6.00D-03
 ErrMax= 6.00D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-02 BMatP= 4.69D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-01 0.540D-01 0.913D+00
 Coeff:      0.331D-01 0.540D-01 0.913D+00
 Gap=     0.269 Goal=   None    Shift=    0.000
 Gap=     0.209 Goal=   None    Shift=    0.000
 RMSDP=5.80D-03 MaxDP=7.99D-01 DE=-1.96D+00 OVMax= 2.18D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.86D-03    CP:  9.92D-01 -4.71D-02  9.99D-01
 E= -2747.22124509473     Delta-E=       -0.008780569463 Rises=F Damp=F
 DIIS: error= 8.17D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.22124509473     IErMin= 4 ErrMin= 8.17D-04
 ErrMax= 8.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-03 BMatP= 8.20D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-02 0.142D-01 0.222D+00 0.774D+00
 Coeff:     -0.963D-02 0.142D-01 0.222D+00 0.774D+00
 Gap=     0.267 Goal=   None    Shift=    0.000
 Gap=     0.224 Goal=   None    Shift=    0.000
 RMSDP=9.44D-04 MaxDP=8.44D-02 DE=-8.78D-03 OVMax= 6.15D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.61D-04    CP:  9.94D-01 -3.87D-02  9.95D-01  8.98D-01
 E= -2747.22199257663     Delta-E=       -0.000747481903 Rises=F Damp=F
 DIIS: error= 4.05D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.22199257663     IErMin= 5 ErrMin= 4.05D-04
 ErrMax= 4.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-03 BMatP= 4.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-02 0.127D-02 0.586D-02 0.353D+00 0.643D+00
 Coeff:     -0.401D-02 0.127D-02 0.586D-02 0.353D+00 0.643D+00
 Gap=     0.267 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=6.25D-04 MaxDP=1.13D-01 DE=-7.47D-04 OVMax= 4.17D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  9.99D-01 -3.66D-02  9.93D-01  9.29D-01  1.15D+00
 E= -2747.22224455426     Delta-E=       -0.000251977635 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.22224455426     IErMin= 6 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-04 BMatP= 1.50D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-02-0.425D-03-0.133D-02 0.703D-01 0.286D+00 0.647D+00
 Coeff:     -0.137D-02-0.425D-03-0.133D-02 0.703D-01 0.286D+00 0.647D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.14D-04 MaxDP=4.97D-02 DE=-2.52D-04 OVMax= 2.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.97D-01 -3.98D-02  9.95D-01  9.38D-01  1.07D+00
                    CP:  8.22D-01
 E= -2747.22228513618     Delta-E=       -0.000040581917 Rises=F Damp=F
 DIIS: error= 5.28D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.22228513618     IErMin= 7 ErrMin= 5.28D-05
 ErrMax= 5.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-05 BMatP= 1.94D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-03-0.165D-03 0.218D-02-0.218D-01 0.898D-02 0.222D+00
 Coeff-Com:  0.789D+00
 Coeff:     -0.342D-03-0.165D-03 0.218D-02-0.218D-01 0.898D-02 0.222D+00
 Coeff:      0.789D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=2.11D-02 DE=-4.06D-05 OVMax= 1.28D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.12D-05    CP:  9.96D-01 -4.06D-02  9.94D-01  9.41D-01  1.08D+00
                    CP:  7.18D-01  1.29D+00
 E= -2747.22229030614     Delta-E=       -0.000005169955 Rises=F Damp=F
 DIIS: error= 2.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.22229030614     IErMin= 8 ErrMin= 2.97D-05
 ErrMax= 2.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-06 BMatP= 1.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-04-0.212D-04-0.188D-02-0.179D-01-0.364D-01-0.191D-02
 Coeff-Com:  0.315D+00 0.743D+00
 Coeff:      0.533D-04-0.212D-04-0.188D-02-0.179D-01-0.364D-01-0.191D-02
 Coeff:      0.315D+00 0.743D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=5.24D-05 MaxDP=1.06D-02 DE=-5.17D-06 OVMax= 7.23D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  9.97D-01 -4.06D-02  9.94D-01  9.42D-01  1.10D+00
                    CP:  7.80D-01  1.35D+00  1.07D+00
 E= -2747.22229156818     Delta-E=       -0.000001262046 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.22229156818     IErMin= 9 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.21D-07 BMatP= 4.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.719D-05-0.199D-02-0.222D-02-0.111D-01-0.275D-01
 Coeff-Com: -0.977D-02 0.223D+00 0.829D+00
 Coeff:      0.103D-03 0.719D-05-0.199D-02-0.222D-02-0.111D-01-0.275D-01
 Coeff:     -0.977D-02 0.223D+00 0.829D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.22D-03 DE=-1.26D-06 OVMax= 3.86D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.28D-06    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.92D-01  1.41D+00  1.14D+00  1.07D+00
 E= -2747.22229177906     Delta-E=       -0.000000210874 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.22229177906     IErMin=10 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-08 BMatP= 5.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-04 0.935D-05-0.223D-03 0.143D-02 0.697D-03-0.106D-01
 Coeff-Com: -0.485D-01-0.370D-01 0.312D+00 0.782D+00
 Coeff:      0.347D-04 0.935D-05-0.223D-03 0.143D-02 0.697D-03-0.106D-01
 Coeff:     -0.485D-01-0.370D-01 0.312D+00 0.782D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=6.68D-06 MaxDP=9.78D-04 DE=-2.11D-07 OVMax= 1.74D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  9.97D-01 -4.06D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.91D-01  1.44D+00  1.19D+00  1.18D+00  1.22D+00
 E= -2747.22229181970     Delta-E=       -0.000000040647 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.22229181970     IErMin=11 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-08 BMatP= 9.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-05-0.941D-06 0.344D-03 0.947D-03 0.234D-02 0.179D-03
 Coeff-Com: -0.190D-01-0.585D-01-0.299D-01 0.329D+00 0.775D+00
 Coeff:     -0.573D-05-0.941D-06 0.344D-03 0.947D-03 0.234D-02 0.179D-03
 Coeff:     -0.190D-01-0.585D-01-0.299D-01 0.329D+00 0.775D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.83D-06 MaxDP=7.14D-04 DE=-4.06D-08 OVMax= 8.10D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.94D-01  1.45D+00  1.21D+00  1.26D+00  1.35D+00
                    CP:  1.16D+00
 E= -2747.22229182791     Delta-E=       -0.000000008211 Rises=F Damp=F
 DIIS: error= 8.22D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.22229182791     IErMin=12 ErrMin= 8.22D-07
 ErrMax= 8.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-09 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.905D-05-0.299D-05 0.239D-03 0.115D-03 0.848D-03 0.190D-02
 Coeff-Com:  0.235D-05-0.182D-01-0.671D-01 0.115D-01 0.345D+00 0.726D+00
 Coeff:     -0.905D-05-0.299D-05 0.239D-03 0.115D-03 0.848D-03 0.190D-02
 Coeff:      0.235D-05-0.182D-01-0.671D-01 0.115D-01 0.345D+00 0.726D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=2.48D-04 DE=-8.21D-09 OVMax= 2.68D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.94D-01  1.45D+00  1.21D+00  1.27D+00  1.41D+00
                    CP:  1.23D+00  1.09D+00
 E= -2747.22229182921     Delta-E=       -0.000000001295 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.22229182921     IErMin=13 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-10 BMatP= 4.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-05-0.105D-05-0.811D-05-0.692D-04-0.792D-04 0.337D-03
 Coeff-Com:  0.202D-02 0.488D-02-0.840D-02-0.434D-01-0.431D-01 0.140D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.215D-05-0.105D-05-0.811D-05-0.692D-04-0.792D-04 0.337D-03
 Coeff:      0.202D-02 0.488D-02-0.840D-02-0.434D-01-0.431D-01 0.140D+00
 Coeff:      0.948D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=5.23D-07 MaxDP=5.74D-05 DE=-1.30D-09 OVMax= 1.06D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.27D+00  1.43D+00
                    CP:  1.29D+00  1.13D+00  1.25D+00
 E= -2747.22229182945     Delta-E=       -0.000000000240 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.22229182945     IErMin=14 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-11 BMatP= 3.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.640D-06 0.421D-07-0.527D-04-0.305D-04-0.148D-03-0.209D-03
 Coeff-Com:  0.598D-03 0.499D-02 0.934D-02-0.176D-01-0.776D-01-0.798D-01
 Coeff-Com:  0.359D+00 0.802D+00
 Coeff:      0.640D-06 0.421D-07-0.527D-04-0.305D-04-0.148D-03-0.209D-03
 Coeff:      0.598D-03 0.499D-02 0.934D-02-0.176D-01-0.776D-01-0.798D-01
 Coeff:      0.359D+00 0.802D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=1.94D-05 DE=-2.40D-10 OVMax= 3.66D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.97D-08    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.28D+00  1.43D+00
                    CP:  1.29D+00  1.19D+00  1.34D+00  9.81D-01
 E= -2747.22229182951     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 5.18D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.22229182951     IErMin=15 ErrMin= 5.18D-08
 ErrMax= 5.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-11 BMatP= 8.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-06 0.112D-06-0.964D-05 0.204D-05-0.182D-04-0.793D-04
 Coeff-Com: -0.102D-03 0.154D-03 0.295D-02 0.325D-02-0.796D-02-0.385D-01
 Coeff-Com: -0.862D-01 0.161D+00 0.965D+00
 Coeff:      0.515D-06 0.112D-06-0.964D-05 0.204D-05-0.182D-04-0.793D-04
 Coeff:     -0.102D-03 0.154D-03 0.295D-02 0.325D-02-0.796D-02-0.385D-01
 Coeff:     -0.862D-01 0.161D+00 0.965D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=7.44D-08 MaxDP=1.00D-05 DE=-6.55D-11 OVMax= 1.43D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.59D-08    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.28D+00  1.43D+00
                    CP:  1.29D+00  1.20D+00  1.36D+00  1.04D+00  1.24D+00
 E= -2747.22229182955     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.22229182955     IErMin=16 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-12 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-07 0.176D-07 0.134D-04 0.689D-05 0.313D-04 0.368D-04
 Coeff-Com: -0.170D-03-0.134D-02-0.199D-02 0.560D-02 0.201D-01 0.147D-01
 Coeff-Com: -0.121D+00-0.193D+00 0.200D+00 0.108D+01
 Coeff:     -0.290D-07 0.176D-07 0.134D-04 0.689D-05 0.313D-04 0.368D-04
 Coeff:     -0.170D-03-0.134D-02-0.199D-02 0.560D-02 0.201D-01 0.147D-01
 Coeff:     -0.121D+00-0.193D+00 0.200D+00 0.108D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.89D-08 MaxDP=6.48D-06 DE=-3.27D-11 OVMax= 1.12D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.28D+00  1.43D+00
                    CP:  1.29D+00  1.20D+00  1.37D+00  1.10D+00  1.43D+00
                    CP:  1.35D+00
 E= -2747.22229182952     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.22229182955     IErMin=17 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-13 BMatP= 3.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-06-0.161D-07 0.355D-05-0.267D-06 0.489D-05 0.193D-04
 Coeff-Com:  0.368D-05-0.116D-03-0.809D-03-0.318D-03 0.323D-02 0.103D-01
 Coeff-Com:  0.108D-01-0.533D-01-0.199D+00 0.972D-01 0.113D+01
 Coeff:     -0.115D-06-0.161D-07 0.355D-05-0.267D-06 0.489D-05 0.193D-04
 Coeff:      0.368D-05-0.116D-03-0.809D-03-0.318D-03 0.323D-02 0.103D-01
 Coeff:      0.108D-01-0.533D-01-0.199D+00 0.972D-01 0.113D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=2.27D-06 DE= 2.82D-11 OVMax= 6.73D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.28D+00  1.43D+00
                    CP:  1.29D+00  1.20D+00  1.36D+00  1.10D+00  1.46D+00
                    CP:  1.50D+00  1.35D+00
 E= -2747.22229182952     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 8.97D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.22229182955     IErMin=18 ErrMin= 8.97D-09
 ErrMax= 8.97D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-13 BMatP= 8.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-08-0.218D-08-0.402D-05-0.171D-05-0.821D-05-0.108D-04
 Coeff-Com:  0.509D-04 0.409D-03 0.602D-03-0.179D-02-0.609D-02-0.425D-02
 Coeff-Com:  0.384D-01 0.582D-01-0.741D-01-0.331D+00 0.502D-01 0.127D+01
 Coeff:     -0.517D-08-0.218D-08-0.402D-05-0.171D-05-0.821D-05-0.108D-04
 Coeff:      0.509D-04 0.409D-03 0.602D-03-0.179D-02-0.609D-02-0.425D-02
 Coeff:      0.384D-01 0.582D-01-0.741D-01-0.331D+00 0.502D-01 0.127D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.45D-06 DE= 1.82D-12 OVMax= 4.69D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.10D-09    CP:  9.97D-01 -4.05D-02  9.93D-01  9.43D-01  1.10D+00
                    CP:  7.95D-01  1.45D+00  1.22D+00  1.28D+00  1.43D+00
                    CP:  1.29D+00  1.19D+00  1.36D+00  1.09D+00  1.45D+00
                    CP:  1.58D+00  1.71D+00  1.36D+00
 E= -2747.22229182947     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.22229182955     IErMin=19 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-14 BMatP= 2.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-07-0.390D-09-0.141D-05-0.263D-06-0.202D-05-0.490D-05
 Coeff-Com:  0.888D-05 0.823D-04 0.240D-03-0.252D-03-0.158D-02-0.268D-02
 Coeff-Com:  0.463D-02 0.201D-01 0.248D-01-0.743D-01-0.211D+00 0.207D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.191D-07-0.390D-09-0.141D-05-0.263D-06-0.202D-05-0.490D-05
 Coeff:      0.888D-05 0.823D-04 0.240D-03-0.252D-03-0.158D-02-0.268D-02
 Coeff:      0.463D-02 0.201D-01 0.248D-01-0.743D-01-0.211D+00 0.207D+00
 Coeff:      0.103D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.78D-09 MaxDP=4.91D-07 DE= 4.46D-11 OVMax= 1.65D-07

 SCF Done:  E(UBHandHLYP) =  -2747.22229183     A.U. after   19 cycles
            NFock= 19  Conv=0.48D-08     -V/T= 2.0025
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7571 S= 0.5035
 <L.S>= 0.000000000000E+00
 KE= 2.740433591431D+03 PE=-9.718457594060D+03 EE= 2.628662833209D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7571,   after     0.7500
 Leave Link  502 at Fri Jul 23 16:08:20 2021, MaxMem=  4294967296 cpu:      2594.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11015762D+03


 **** Warning!!: The largest beta MO coefficient is  0.11039806D+03

 Leave Link  801 at Fri Jul 23 16:08:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 16:08:23 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 16:08:23 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 16:12:48 2021, MaxMem=  4294967296 cpu:      4203.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.42D+02 1.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.69D+01 3.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-01 5.54D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-03 8.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-05 8.54D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.49D-07 6.78D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-09 5.68D-06.
     47 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-11 6.04D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-13 3.65D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D-14 9.25D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.27D-15 7.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   643 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      120.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 16:31:05 2021, MaxMem=  4294967296 cpu:     17534.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 16:31:06 2021, MaxMem=  4294967296 cpu:        13.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 16:31:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 16:34:50 2021, MaxMem=  4294967296 cpu:      3571.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.21164156D-01-2.34651189D+00 1.92733817D+00
 Polarizability= 1.53891364D+02 2.05036181D+00 1.06246187D+02
                 2.15536894D+00-6.21194874D-01 1.02250950D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000132490    0.001104039   -0.000460898
      2        6           0.002673629   -0.000458332    0.000861830
      3        1           0.000208218    0.000190177    0.000266444
      4        1           0.000056357    0.000028830   -0.000076515
      5        1           0.000056515   -0.000205142    0.000117537
      6        7           0.001789078    0.000488207    0.000006648
      7        1          -0.005106761    0.000544733   -0.001600015
      8        1           0.000644320    0.000205720   -0.000137177
      9        6           0.004037737   -0.000540898    0.000349117
     10        1          -0.001327678   -0.000884059    0.000009300
     11        8          -0.003176508   -0.001005428    0.001915055
     12        1           0.000402479    0.000052360   -0.000321476
     13        8          -0.005107548   -0.000037065    0.000996195
     14        1           0.129577231    0.022967287    0.027398200
     15        6           0.157717197   -0.027428482   -0.085320508
     16        7           0.006919274    0.006315210   -0.002049496
     17        1           0.003102785    0.000153023   -0.000310829
     18        1           0.001809045    0.000003894   -0.002568644
     19        8           0.015130109   -0.008609011   -0.005571714
     20        6          -0.006550526   -0.003721727    0.002643291
     21        1          -0.002173719   -0.000239615    0.004631272
     22        6          -0.001317986   -0.009171053    0.009586655
     23        1          -0.004307876   -0.002690131    0.000699612
     24        8           0.007472164    0.000618235   -0.001272565
     25        1           0.000754255    0.004445293   -0.000215533
     26        1          -0.000000857   -0.001194002   -0.000355437
     27       29          -0.042700241   -0.004436811   -0.015962354
     28       17          -0.260448205    0.023504746    0.066742004
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.260448205 RMS     0.038858182
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 16:34:50 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.145049858 RMS     0.018358587
 Search for a local minimum.
 Step number   4 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18359D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01472  -0.00582   0.00043   0.00059   0.00169
     Eigenvalues ---    0.00243   0.00358   0.00436   0.01056   0.01165
     Eigenvalues ---    0.01192   0.01262   0.01352   0.01763   0.02315
     Eigenvalues ---    0.03088   0.03358   0.03604   0.03707   0.03982
     Eigenvalues ---    0.04165   0.04217   0.04678   0.04791   0.04871
     Eigenvalues ---    0.05284   0.05500   0.05759   0.05946   0.06470
     Eigenvalues ---    0.06891   0.07418   0.08271   0.09173   0.10534
     Eigenvalues ---    0.12996   0.13077   0.14365   0.14823   0.15468
     Eigenvalues ---    0.15774   0.16040   0.16332   0.16631   0.16984
     Eigenvalues ---    0.17556   0.18222   0.18927   0.19174   0.21985
     Eigenvalues ---    0.22441   0.24802   0.25757   0.27722   0.30851
     Eigenvalues ---    0.31310   0.31897   0.33828   0.34176   0.35347
     Eigenvalues ---    0.35448   0.36040   0.36229   0.36859   0.39481
     Eigenvalues ---    0.39832   0.45236   0.47561   0.47952   0.48218
     Eigenvalues ---    0.48614   0.49433   0.51770   0.56366   0.56587
     Eigenvalues ---    0.72642   0.90432   0.97838
 Eigenvalue     1 is  -1.47D-02 should be greater than     0.000000 Eigenvector:
                          D63       D29       D28       D30       D61
   1                    0.43727  -0.35185  -0.34826  -0.33904   0.28016
                          D51       A21       A29       D27       A47
   1                    0.20735  -0.19306  -0.17956   0.15708   0.15346
 Eigenvalue     2 is  -5.82D-03 should be greater than     0.000000 Eigenvector:
                          D27       D51       D61       A45       D26
   1                   -0.42350  -0.41595   0.36570   0.34731  -0.28909
                          D62       R13       A20       D63       D28
   1                    0.27088  -0.26369   0.18895   0.12250  -0.11831
 RFO step:  Lambda=-5.85985694D-02 EMin=-1.47233639D-02
 Quartic linear search produced a step of  0.88802.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.652
 Iteration  1 RMS(Cart)=  0.17085892 RMS(Int)=  0.03598301
 Iteration  2 RMS(Cart)=  0.09410707 RMS(Int)=  0.01949111
 Iteration  3 RMS(Cart)=  0.00892198 RMS(Int)=  0.01919883
 Iteration  4 RMS(Cart)=  0.00070462 RMS(Int)=  0.01919754
 Iteration  5 RMS(Cart)=  0.00010784 RMS(Int)=  0.01919751
 Iteration  6 RMS(Cart)=  0.00001765 RMS(Int)=  0.01919751
 Iteration  7 RMS(Cart)=  0.00000288 RMS(Int)=  0.01919751
 Iteration  8 RMS(Cart)=  0.00000047 RMS(Int)=  0.01919751
 ITry= 1 IFail=0 DXMaxC= 7.40D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88786  -0.00035  -0.00158  -0.00047  -0.00206   2.88580
    R2        2.05231  -0.00010  -0.00021   0.00030   0.00010   2.05241
    R3        2.05213   0.00005   0.00021   0.00018   0.00039   2.05252
    R4        2.05013   0.00008   0.00018  -0.00022  -0.00005   2.05008
    R5        2.75157  -0.00126   0.00026   0.01632   0.01658   2.76815
    R6        2.87743   0.00165   0.00170   0.00136   0.00307   2.88050
    R7        2.06236   0.00041   0.00079  -0.00252  -0.00172   2.06064
    R8        1.90802  -0.00181  -0.00206   0.00267   0.00061   1.90863
    R9        1.90260   0.00016   0.00014   0.00129   0.00144   1.90403
   R10        2.48620   0.00323   0.00666   0.00147   0.00812   2.49432
   R11        2.27632  -0.00044  -0.00333  -0.00603  -0.00937   2.26695
   R12        1.80963  -0.00027  -0.00052  -0.00004  -0.00055   1.80907
   R13        4.06086   0.00496   0.02845   0.15628   0.18473   4.24559
   R14        2.26079   0.03099   0.08637   0.17409   0.33398   2.59476
   R15        2.19689   0.14505   0.24799  -0.08993   0.24714   2.44403
   R16        2.05605   0.00104   0.00220   0.00759   0.00979   2.06584
   R17        2.89502  -0.00061  -0.00632  -0.01618  -0.03019   2.86483
   R18        2.05685   0.00126   0.00001  -0.01188  -0.01187   2.04498
   R19        3.94151   0.14441   0.16534   0.20770   0.26027   4.20178
   R20        1.90481  -0.00015   0.00047  -0.00199  -0.00152   1.90329
   R21        2.74623   0.00009  -0.00129  -0.00198  -0.00328   2.74295
   R22        1.90703  -0.00065  -0.00121  -0.00087  -0.00208   1.90495
   R23        2.28011   0.01173  -0.00802  -0.00215   0.00237   2.28248
   R24        3.71877   0.02807   0.02262   0.03237   0.06558   3.78435
   R25        2.88957   0.00803   0.01733  -0.00942   0.01090   2.90047
   R26        2.06306   0.00078   0.00134   0.00301   0.00436   2.06741
   R27        2.47675   0.00585   0.01417  -0.00060   0.01356   2.49032
   R28        1.81075  -0.00039  -0.00115  -0.00040  -0.00155   1.80920
   R29        4.15212   0.02835   0.04924   0.13296   0.18452   4.33664
    A1        1.93309  -0.00057  -0.00085  -0.00055  -0.00141   1.93168
    A2        1.91852   0.00015   0.00071   0.00303   0.00374   1.92227
    A3        1.95096  -0.00001  -0.00097  -0.00370  -0.00468   1.94629
    A4        1.89898   0.00013   0.00025   0.00089   0.00113   1.90011
    A5        1.88861   0.00021   0.00057  -0.00099  -0.00044   1.88817
    A6        1.87187   0.00010   0.00037   0.00142   0.00180   1.87366
    A7        1.93006  -0.00090   0.00129   0.00334   0.00463   1.93469
    A8        1.91078  -0.00178  -0.00023  -0.00161  -0.00185   1.90892
    A9        1.90907   0.00052   0.00147   0.00052   0.00197   1.91103
   A10        1.88848   0.00386   0.00315  -0.00650  -0.00334   1.88515
   A11        1.94142  -0.00113  -0.00408  -0.01071  -0.01476   1.92665
   A12        1.88317  -0.00056  -0.00163   0.01525   0.01361   1.89678
   A13        1.95614  -0.00596  -0.01236  -0.02028  -0.03286   1.92329
   A14        1.92547   0.00146   0.00089  -0.00135  -0.00068   1.92480
   A15        1.87406   0.00040  -0.00049  -0.00900  -0.00992   1.86414
   A16        2.04934  -0.00435  -0.00558   0.00660   0.00095   2.05030
   A17        2.14797   0.00679   0.00585  -0.02656  -0.02076   2.12720
   A18        2.08561  -0.00248  -0.00023   0.01946   0.01916   2.10477
   A19        1.98777  -0.00069  -0.00131   0.00005  -0.00126   1.98652
   A20        2.13410   0.01085  -0.00522  -0.15825  -0.16348   1.97062
   A21        1.59374  -0.00237  -0.14381  -0.07820  -0.18048   1.41327
   A22        2.41912   0.00271   0.13432  -0.08442  -0.02766   2.39146
   A23        1.73694  -0.00768  -0.00334   0.06552   0.07956   1.81650
   A24        1.86655   0.00150  -0.01501   0.01636   0.00635   1.87290
   A25        1.88437  -0.00171   0.01304   0.02273   0.03836   1.92273
   A26        1.77942   0.01095   0.07134   0.07452   0.11962   1.89904
   A27        1.90339   0.00570  -0.00841   0.05543   0.04381   1.94720
   A28        1.94140  -0.01650  -0.02108  -0.00298  -0.00954   1.93185
   A29        2.07390   0.00097  -0.02985  -0.14960  -0.18409   1.88981
   A30        1.93452   0.00000   0.00011   0.00015   0.00022   1.93474
   A31        1.86858  -0.00105  -0.00021   0.00135   0.00106   1.86963
   A32        1.93843   0.00411   0.00840   0.00724   0.01560   1.95403
   A33        1.85893   0.02573   0.02310   0.07568   0.10137   1.96030
   A34        1.93709   0.00374  -0.02292  -0.00081  -0.02432   1.91277
   A35        1.92917  -0.00241   0.02890   0.01304   0.02678   1.95595
   A36        1.87377  -0.00243  -0.00632  -0.00590  -0.00333   1.87044
   A37        1.87621  -0.00003   0.01411   0.00030   0.01850   1.89472
   A38        1.97291  -0.00235   0.01167   0.00558   0.01346   1.98637
   A39        1.87414   0.00341  -0.02465  -0.01204  -0.03020   1.84393
   A40        2.13127   0.00429   0.02697   0.00181   0.02504   2.15631
   A41        2.07638   0.00320  -0.00216   0.00319   0.00241   2.07878
   A42        2.07309  -0.00730  -0.02452  -0.00382  -0.02640   2.04669
   A43        1.98816   0.00164   0.00434  -0.00121   0.00313   1.99129
   A44        1.66699   0.00930  -0.04315  -0.04500  -0.09520   1.57179
   A45        1.91641   0.00393   0.02549  -0.18169  -0.16114   1.75527
   A46        1.93423  -0.01543  -0.00482  -0.07736  -0.10106   1.83317
   A47        2.00577  -0.00118   0.16798   0.02949   0.09527   2.10104
   A48        1.52200   0.00610   0.01493   0.01655   0.04597   1.56797
    D1        1.01945   0.00154   0.00281   0.00253   0.00533   1.02478
    D2       -1.05974  -0.00154  -0.00172   0.00949   0.00777  -1.05197
    D3       -3.11982  -0.00012  -0.00047  -0.00836  -0.00883  -3.12865
    D4       -1.07959   0.00164   0.00259  -0.00020   0.00238  -1.07721
    D5        3.12440  -0.00144  -0.00194   0.00676   0.00482   3.12922
    D6        1.06432  -0.00002  -0.00069  -0.01109  -0.01178   1.05254
    D7        3.12699   0.00142   0.00228  -0.00162   0.00066   3.12765
    D8        1.04780  -0.00167  -0.00224   0.00534   0.00310   1.05090
    D9       -1.01228  -0.00024  -0.00100  -0.01251  -0.01351  -1.02578
   D10        2.74277  -0.00254   0.01895  -0.05767  -0.03860   2.70416
   D11        0.65543  -0.00012   0.02717  -0.03208  -0.00503   0.65040
   D12       -1.44779  -0.00286   0.02139  -0.06169  -0.04020  -1.48799
   D13        2.74806  -0.00043   0.02960  -0.03610  -0.00663   2.74143
   D14        0.61780  -0.00181   0.01897  -0.05333  -0.03423   0.58357
   D15       -1.46954   0.00061   0.02719  -0.02774  -0.00066  -1.47020
   D16       -1.21944  -0.00096  -0.01405  -0.02862  -0.04275  -1.26220
   D17        1.89750  -0.00261  -0.01199  -0.05179  -0.06372   1.83378
   D18        2.95906  -0.00116  -0.01738  -0.02779  -0.04527   2.91379
   D19       -0.20718  -0.00280  -0.01532  -0.05097  -0.06623  -0.27341
   D20        0.85673  -0.00168  -0.01337  -0.02001  -0.03343   0.82330
   D21       -2.30951  -0.00332  -0.01130  -0.04319  -0.05439  -2.36391
   D22       -0.07038  -0.00054  -0.00018  -0.01283  -0.01319  -0.08357
   D23        3.09495   0.00090  -0.00226   0.01016   0.00808   3.10302
   D24       -0.02927   0.00008  -0.06918   0.04502  -0.02412  -0.05338
   D25        3.08719  -0.00162  -0.06715   0.02119  -0.04599   3.04119
   D26       -2.59957  -0.00129   0.06769   0.11213   0.18496  -2.41461
   D27        1.68561   0.01048   0.08431   0.26579   0.34496   2.03057
   D28        0.82468   0.00239  -0.13060  -0.18409  -0.29249   0.53219
   D29       -1.25544   0.00158  -0.15259  -0.19240  -0.31703  -1.57247
   D30        2.98876   0.00021  -0.13527  -0.18162  -0.29321   2.69554
   D31       -1.13802   0.00225   0.00976  -0.00508   0.00587  -1.13215
   D32        3.06505   0.00144  -0.01223  -0.01339  -0.01868   3.04638
   D33        1.02606   0.00007   0.00509  -0.00261   0.00514   1.03120
   D34        3.11163   0.00053   0.00697  -0.06903  -0.06823   3.04340
   D35        1.03152  -0.00028  -0.01501  -0.07734  -0.09277   0.93875
   D36       -1.00747  -0.00166   0.00231  -0.06656  -0.06896  -1.07643
   D37        0.79106   0.00811   0.07577   0.08948   0.14667   0.93773
   D38       -1.28905   0.00730   0.05378   0.08117   0.12213  -1.16693
   D39        2.95514   0.00592   0.07110   0.09195   0.14594   3.10109
   D40        2.13057   0.00026  -0.01218  -0.01862  -0.01608   2.11449
   D41        0.14621  -0.00050  -0.02405  -0.07471  -0.08566   0.06055
   D42       -2.08527   0.00674   0.04168  -0.01537   0.00635  -2.07892
   D43        0.60267   0.00113  -0.02106  -0.00611  -0.01881   0.58385
   D44        2.71429   0.00039   0.00993   0.00959   0.01101   2.72530
   D45       -1.50378   0.00320  -0.00450  -0.00181  -0.00624  -1.51002
   D46        2.67757   0.00248  -0.01585   0.00035  -0.00709   2.67048
   D47       -1.49399   0.00174   0.01514   0.01606   0.02273  -1.47126
   D48        0.57112   0.00455   0.00071   0.00465   0.00548   0.57661
   D49       -0.17364   0.00239  -0.01001  -0.01336  -0.02744  -0.20109
   D50        2.89176   0.00503  -0.00687   0.00496  -0.00983   2.88193
   D51       -2.90817  -0.00342   0.02232   0.25700   0.27614  -2.63203
   D52       -0.92495   0.00098   0.02893   0.01484   0.05509  -0.86987
   D53        1.46978   0.00585   0.00311   0.01451   0.00627   1.47605
   D54       -1.59577   0.00277  -0.00105  -0.00407  -0.01220  -1.60797
   D55       -0.64682   0.00272   0.00564   0.00753   0.00777  -0.63904
   D56        2.57082  -0.00035   0.00147  -0.01105  -0.01070   2.56012
   D57       -2.77464   0.00361  -0.00253   0.00753  -0.00126  -2.77590
   D58        0.44300   0.00054  -0.00669  -0.01104  -0.01973   0.42327
   D59        3.12717  -0.00215  -0.00379  -0.00880  -0.01026   3.11691
   D60       -0.08804   0.00089   0.00163   0.00914   0.00844  -0.07960
   D61        2.50799  -0.00115   0.11923   0.06992   0.18578   2.69378
   D62        2.60914  -0.00828  -0.05484  -0.16920  -0.21576   2.39338
   D63        0.68848  -0.00669   0.15924   0.24660   0.38332   1.07179
   D64        0.78963  -0.01382  -0.01482   0.00748  -0.01823   0.77140
         Item               Value     Threshold  Converged?
 Maximum Force            0.145050     0.000450     NO 
 RMS     Force            0.018359     0.000300     NO 
 Maximum Displacement     0.740324     0.001800     NO 
 RMS     Displacement     0.234464     0.001200     NO 
 Predicted change in Energy=-7.368600D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 16:34:51 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.549668   -0.265716   -1.587724
      2          6           0       -3.108742    0.449872   -0.312752
      3          1           0       -2.755902   -0.905205   -1.962657
      4          1           0       -3.807501    0.459900   -2.353700
      5          1           0       -4.426928   -0.880369   -1.415885
      6          7           0       -1.913021    1.260154   -0.556586
      7          1           0       -1.861992    2.016173    0.111201
      8          1           0       -1.957035    1.681426   -1.470802
      9          6           0       -2.768260   -0.583297    0.755004
     10          1           0       -3.923293    1.075383    0.053726
     11          8           0       -3.770695   -1.238839    1.309645
     12          1           0       -4.633866   -0.937936    1.025294
     13          8           0       -1.634184   -0.834511    1.054755
     14          1           0        2.086503    1.989379    1.263657
     15          6           0        2.860326    1.124368    0.529949
     16          7           0        1.789698    0.956045   -1.639478
     17          1           0        3.336205    2.065769    0.242921
     18          1           0        1.868809    1.957201   -1.563102
     19          8           0        0.993897   -1.366648   -0.315241
     20          6           0        2.706562    0.294368   -0.729306
     21          1           0        3.460437    0.614050    1.271913
     22          6           0        2.168886   -1.111935   -0.430949
     23          1           0        1.974423    0.716235   -2.601011
     24          8           0        3.054550   -2.067096   -0.231166
     25          1           0        3.708615    0.145696   -1.142445
     26          1           0        3.962176   -1.792154   -0.362362
     27         29           0       -0.133016    0.283846   -0.187536
     28         17           0        0.874129    1.568932    1.425084
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527100   0.000000
     3  H    1.086087   2.164004   0.000000
     4  H    1.086147   2.157274   1.767000   0.000000
     5  H    1.084856   2.173490   1.758381   1.749145   0.000000
     6  N    2.463766   1.464842   2.715928   2.731131   3.411739
     7  H    3.307811   2.046319   3.692481   3.504672   4.159429
     8  H    2.518237   2.045540   2.751504   2.386600   3.558958
     9  C    2.489946   1.524293   2.736687   3.439814   2.748125
    10  H    2.152324   1.090442   3.057994   2.487554   2.497673
    11  O    3.064403   2.433536   3.442248   4.038213   2.826244
    12  H    2.907788   2.458126   3.529259   3.748924   2.450611
    13  O    3.312899   2.386218   3.219941   4.244570   3.729019
    14  H    6.706882   5.643202   6.498970   7.082645   7.605274
    15  C    6.892380   6.065877   6.471033   7.294989   7.804442
    16  N    5.477610   5.100111   4.922517   5.664354   6.486051
    17  H    7.496822   6.667627   7.127765   7.768770   8.467444
    18  H    5.856780   5.348966   5.453529   5.923466   6.907228
    19  O    4.845126   4.486803   4.121638   5.526754   5.552768
    20  C    6.339637   5.832278   5.727011   6.715585   7.262100
    21  H    7.621882   6.759603   7.170317   8.123530   8.465700
    22  C    5.895428   5.505140   5.161628   6.471850   6.672967
    23  H    5.701453   5.580829   5.041086   5.792885   6.703057
    24  O    6.978604   6.657924   6.173281   7.614368   7.667098
    25  H    7.283558   6.874393   6.600540   7.619571   8.204551
    26  H    7.762688   7.418020   6.962772   8.330969   8.504018
    27  Cu   3.733103   2.982983   3.382961   4.269086   4.615400
    28  Cl   5.657997   4.487275   5.547546   6.117746   6.493950
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010004   0.000000
     8  H    1.007570   1.619821   0.000000
     9  C    2.418680   2.827198   3.277387   0.000000
    10  H    2.108984   2.266573   2.560790   2.139418   0.000000
    11  O    3.630253   3.959106   4.421334   1.319939   2.637469
    12  H    3.838872   4.152784   4.500775   1.918153   2.345701
    13  O    2.657403   3.011411   3.579471   1.199620   3.144802
    14  H    4.454352   4.113331   4.891043   5.517800   6.198143
    15  C    4.897329   4.823998   5.245978   5.886234   6.800491
    16  N    3.869789   4.186118   3.820031   5.373834   5.959819
    17  H    5.370531   5.200103   5.577003   6.674150   7.329187
    18  H    3.975071   4.089700   3.836881   5.773228   6.077844
    19  O    3.925367   4.447632   4.397053   3.989096   5.502582
    20  C    4.722618   4.954064   4.921675   5.739961   6.721466
    21  H    5.712697   5.625073   6.165288   6.363764   7.497751
    22  C    4.722770   5.130981   5.089930   5.105032   6.491064
    23  H    4.425804   4.874835   4.203015   5.953542   6.477629
    24  O    5.987758   6.400210   6.379976   6.089278   7.658109
    25  H    5.760906   6.008492   5.879276   6.788347   7.780821
    26  H    6.623612   6.974851   6.952083   6.928824   8.400983
    27  Cu   2.063442   2.465676   2.631928   2.929988   3.879554
    28  Cl   3.433739   3.068008   4.051456   4.283468   5.013928
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957320   0.000000
    13  O    2.189321   3.001609   0.000000
    14  H    6.688070   7.334122   4.675629   0.000000
    15  C    7.082592   7.788541   4.930846   1.373089   0.000000
    16  N    6.665794   7.207659   4.710409   3.095815   2.425075
    17  H    7.909890   8.553150   5.811666   1.615393   1.093198
    18  H    7.090230   7.574061   5.188236   2.835313   2.461215
    19  O    5.035665   5.801081   3.011124   3.866474   3.225378
    20  C    6.961530   7.647162   4.826937   2.688761   1.516002
    21  H    7.464843   8.245436   5.301004   1.944040   1.082159
    22  C    6.190669   6.959048   4.092385   3.535057   2.530309
    23  H    7.219551   7.717244   5.365769   4.070518   3.279375
    24  O    7.045855   7.871812   5.015684   4.430191   3.286709
    25  H    7.991856   8.687367   5.859522   3.437985   2.115252
    26  H    7.930892   8.749126   5.851883   4.523503   3.242899
    27  Cu   4.218154   4.818854   2.246667   3.152947   3.190824
    28  Cl   5.428747   6.064835   3.493611   1.293323   2.223484
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.677050   0.000000
    18  H    1.007177   2.329541   0.000000
    19  O    2.789589   4.192784   3.656584   0.000000
    20  C    1.451506   2.116491   2.040113   2.421497   0.000000
    21  H    3.374096   1.783745   3.517761   3.539214   2.162267
    22  C    2.425050   3.451744   3.285029   1.207835   1.534863
    23  H    1.008056   3.429816   1.621236   3.244161   2.053602
    24  O    3.566871   4.169491   4.401704   2.178070   2.438391
    25  H    2.141484   2.396791   2.615988   3.215765   1.094028
    26  H    3.728711   3.954968   4.458882   2.998992   2.462679
    27  Cu   2.501363   3.923779   2.949510   2.002591   2.890819
    28  Cl   3.256599   2.775999   3.173232   3.414777   3.102211
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.747156   0.000000
    23  H    4.149484   2.844150   0.000000
    24  O    3.100408   1.317818   3.811793   0.000000
    25  H    2.471856   2.111547   2.336740   2.480862   0.000000
    26  H    2.951680   1.919190   3.905730   0.957387   2.104302
    27  Cu   3.892548   2.703000   3.233129   3.960986   3.960943
    28  Cl   2.761204   3.508318   4.259950   4.551713   4.080700
                   26         27         28
    26  H    0.000000
    27  Cu   4.594664   0.000000
    28  Cl   4.901825   2.294849   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.409833    0.619104    1.589380
      2          6           0       -2.974665   -0.391122    0.530085
      3          1           0       -2.640313    1.370170    1.742096
      4          1           0       -3.599769    0.114097    2.532041
      5          1           0       -4.325498    1.125815    1.303524
      6          7           0       -1.727794   -1.052737    0.921672
      7          1           0       -1.658126   -1.956786    0.476758
      8          1           0       -1.716152   -1.215654    1.915916
      9          6           0       -2.729997    0.332867   -0.788796
     10          1           0       -3.765408   -1.127396    0.382813
     11          8           0       -3.786271    0.770989   -1.448018
     12          1           0       -4.620810    0.519084   -1.052354
     13          8           0       -1.622910    0.544855   -1.199293
     14          1           0        2.239878   -2.063914   -0.832280
     15          6           0        2.989502   -1.000696   -0.392957
     16          7           0        1.987894   -0.305954    1.703493
     17          1           0        3.526923   -1.808929    0.110052
     18          1           0        2.119998   -1.286524    1.891741
     19          8           0        1.017824    1.540197   -0.149207
     20          6           0        2.833939    0.128203    0.606868
     21          1           0        3.533823   -0.681302   -1.272031
     22          6           0        2.208525    1.378150   -0.027398
     23          1           0        2.192563    0.190261    2.556757
     24          8           0        3.031981    2.283423   -0.516323
     25          1           0        3.840010    0.426307    0.916467
     26          1           0        3.957571    2.094175   -0.361219
     27         29           0       -0.019057   -0.132670    0.220612
     28         17           0        1.001025   -1.756230   -1.040268
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9024578      0.3267224      0.3074088
 Leave Link  202 at Fri Jul 23 16:34:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1587.6393719862 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 16:34:51 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 16:34:53 2021, MaxMem=  4294967296 cpu:        27.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 16:34:53 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995717    0.089238   -0.014286   -0.019513 Ang=  10.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7590 S= 0.5045
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.83305398046    
 Leave Link  401 at Fri Jul 23 16:35:04 2021, MaxMem=  4294967296 cpu:       150.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.12066188499    
 DIIS: error= 2.64D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.12066188499     IErMin= 1 ErrMin= 2.64D-02
 ErrMax= 2.64D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D+00 BMatP= 2.73D+00
 IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.63D-02 MaxDP=8.11D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.04D-02    CP:  1.41D+00
 E= -2745.43723423880     Delta-E=        1.683427646192 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.84D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.12066188499     IErMin= 1 ErrMin= 2.64D-02
 ErrMax= 6.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D+01 BMatP= 2.73D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.848D+00 0.152D+00
 Coeff:      0.848D+00 0.152D+00
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.042 Goal=   None    Shift=    0.000
 RMSDP=1.35D-01 MaxDP=2.27D+01 DE= 1.68D+00 OVMax= 5.66D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.01D-02    CP:  7.45D-01 -7.77D-02
 E= -2747.12220478043     Delta-E=       -1.684970541632 Rises=F Damp=F
 DIIS: error= 2.73D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.12220478043     IErMin= 1 ErrMin= 2.64D-02
 ErrMax= 2.73D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+00 BMatP= 2.73D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-01 0.212D+00 0.693D+00
 Coeff:      0.944D-01 0.212D+00 0.693D+00
 Gap=     0.252 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=1.96D-02 MaxDP=2.72D+00 DE=-1.68D+00 OVMax= 6.27D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  9.16D-01 -8.43D-03  8.91D-01
 E= -2747.28074972467     Delta-E=       -0.158544944240 Rises=F Damp=F
 DIIS: error= 2.36D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.28074972467     IErMin= 4 ErrMin= 2.36D-03
 ErrMax= 2.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-02 BMatP= 1.66D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-02 0.451D-01 0.484D-01 0.903D+00
 Coeff:      0.370D-02 0.451D-01 0.484D-01 0.903D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.188 Goal=   None    Shift=    0.000
 RMSDP=9.35D-03 MaxDP=1.53D+00 DE=-1.59D-01 OVMax= 2.97D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.64D-03    CP:  9.99D-01  1.48D-02  8.57D-01  1.14D+00
 E= -2747.29004181961     Delta-E=       -0.009292094938 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.29004181961     IErMin= 5 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.36D-03 BMatP= 4.02D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-03 0.600D-02-0.258D-01 0.341D+00 0.679D+00
 Coeff:     -0.863D-03 0.600D-02-0.258D-01 0.341D+00 0.679D+00
 Gap=     0.274 Goal=   None    Shift=    0.000
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=1.59D-01 DE=-9.29D-03 OVMax= 7.80D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.99D-04    CP:  1.00D+00  2.14D-02  8.30D-01  1.15D+00  9.47D-01
 E= -2747.29151872286     Delta-E=       -0.001476903251 Rises=F Damp=F
 DIIS: error= 4.03D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.29151872286     IErMin= 6 ErrMin= 4.03D-04
 ErrMax= 4.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 8.36D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-03 0.597D-03-0.104D-03 0.479D-01 0.263D+00 0.690D+00
 Coeff:     -0.567D-03 0.597D-03-0.104D-03 0.479D-01 0.263D+00 0.690D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=9.68D-04 MaxDP=1.89D-01 DE=-1.48D-03 OVMax= 4.04D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.17D-04    CP:  9.95D-01  1.54D-02  8.47D-01  1.14D+00  8.90D-01
                    CP:  9.60D-01
 E= -2747.29174004914     Delta-E=       -0.000221326273 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.29174004914     IErMin= 7 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-04 BMatP= 1.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-04-0.428D-04 0.367D-02-0.249D-01 0.122D-02 0.265D+00
 Coeff-Com:  0.755D+00
 Coeff:     -0.890D-04-0.428D-04 0.367D-02-0.249D-01 0.122D-02 0.265D+00
 Coeff:      0.755D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=1.89D-02 DE=-2.21D-04 OVMax= 2.42D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  9.95D-01  1.41D-02  8.48D-01  1.14D+00  9.05D-01
                    CP:  1.00D+00  1.20D+00
 E= -2747.29177496384     Delta-E=       -0.000034914704 Rises=F Damp=F
 DIIS: error= 9.79D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.29177496384     IErMin= 8 ErrMin= 9.79D-05
 ErrMax= 9.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-05 BMatP= 1.42D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04-0.117D-04-0.576D-03-0.152D-01-0.429D-01 0.179D-02
 Coeff-Com:  0.333D+00 0.724D+00
 Coeff:      0.182D-04-0.117D-04-0.576D-03-0.152D-01-0.429D-01 0.179D-02
 Coeff:      0.333D+00 0.724D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=3.03D-02 DE=-3.49D-05 OVMax= 1.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.53D-05    CP:  9.96D-01  1.56D-02  8.44D-01  1.14D+00  9.11D-01
                    CP:  1.07D+00  1.22D+00  1.19D+00
 E= -2747.29178471480     Delta-E=       -0.000009750964 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.29178471480     IErMin= 9 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-06 BMatP= 4.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-04 0.667D-04-0.111D-02-0.324D-03-0.140D-01-0.414D-01
 Coeff-Com: -0.289D-01 0.200D+00 0.886D+00
 Coeff:      0.447D-04 0.667D-04-0.111D-02-0.324D-03-0.140D-01-0.414D-01
 Coeff:     -0.289D-01 0.200D+00 0.886D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.62D-05 MaxDP=5.92D-03 DE=-9.75D-06 OVMax= 8.13D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  9.96D-01  1.57D-02  8.44D-01  1.14D+00  9.11D-01
                    CP:  1.09D+00  1.28D+00  1.29D+00  1.21D+00
 E= -2747.29178632907     Delta-E=       -0.000001614264 Rises=F Damp=F
 DIIS: error= 7.30D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.29178632907     IErMin=10 ErrMin= 7.30D-06
 ErrMax= 7.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-07 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-05 0.192D-04-0.411D-04 0.141D-02 0.206D-02-0.861D-02
 Coeff-Com: -0.478D-01-0.521D-01 0.183D+00 0.922D+00
 Coeff:      0.844D-05 0.192D-04-0.411D-04 0.141D-02 0.206D-02-0.861D-02
 Coeff:     -0.478D-01-0.521D-01 0.183D+00 0.922D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=3.91D-03 DE=-1.61D-06 OVMax= 3.57D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.53D-06    CP:  9.96D-01  1.58D-02  8.44D-01  1.14D+00  9.11D-01
                    CP:  1.10D+00  1.30D+00  1.35D+00  1.37D+00  1.24D+00
 E= -2747.29178659766     Delta-E=       -0.000000268593 Rises=F Damp=F
 DIIS: error= 4.38D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.29178659766     IErMin=11 ErrMin= 4.38D-06
 ErrMax= 4.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-07 BMatP= 4.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-05-0.756D-05 0.306D-03 0.578D-03 0.408D-02 0.584D-02
 Coeff-Com: -0.126D-01-0.651D-01-0.136D+00 0.374D+00 0.828D+00
 Coeff:     -0.533D-05-0.756D-05 0.306D-03 0.578D-03 0.408D-02 0.584D-02
 Coeff:     -0.126D-01-0.651D-01-0.136D+00 0.374D+00 0.828D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=2.58D-03 DE=-2.69D-07 OVMax= 1.67D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.26D-06    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.38D+00  1.48D+00  1.40D+00
                    CP:  1.06D+00
 E= -2747.29178666048     Delta-E=       -0.000000062824 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.29178666048     IErMin=12 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-08 BMatP= 1.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-05-0.710D-05 0.109D-03 0.205D-04 0.104D-02 0.264D-02
 Coeff-Com:  0.195D-02-0.123D-01-0.654D-01-0.282D-03 0.238D+00 0.834D+00
 Coeff:     -0.327D-05-0.710D-05 0.109D-03 0.205D-04 0.104D-02 0.264D-02
 Coeff:      0.195D-02-0.123D-01-0.654D-01-0.282D-03 0.238D+00 0.834D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=5.29D-04 DE=-6.28D-08 OVMax= 5.29D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.14D+00  1.19D+00
 E= -2747.29178666713     Delta-E=       -0.000000006642 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.29178666713     IErMin=13 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.734D-06-0.150D-06-0.290D-04-0.610D-04-0.439D-03-0.493D-03
 Coeff-Com:  0.300D-02 0.916D-02 0.510D-02-0.745D-01-0.813D-01 0.294D+00
 Coeff-Com:  0.846D+00
 Coeff:     -0.734D-06-0.150D-06-0.290D-04-0.610D-04-0.439D-03-0.493D-03
 Coeff:      0.300D-02 0.916D-02 0.510D-02-0.745D-01-0.813D-01 0.294D+00
 Coeff:      0.846D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=2.48D-04 DE=-6.64D-09 OVMax= 1.81D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.78D-07    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.46D+00
                    CP:  1.17D+00  1.33D+00  1.42D+00
 E= -2747.29178666834     Delta-E=       -0.000000001210 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.29178666834     IErMin=14 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.52D-10 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-06 0.135D-05-0.246D-04-0.323D-04-0.296D-03-0.453D-03
 Coeff-Com:  0.106D-02 0.503D-02 0.988D-02-0.304D-01-0.631D-01 0.959D-02
 Coeff-Com:  0.360D+00 0.709D+00
 Coeff:      0.178D-06 0.135D-05-0.246D-04-0.323D-04-0.296D-03-0.453D-03
 Coeff:      0.106D-02 0.503D-02 0.988D-02-0.304D-01-0.631D-01 0.959D-02
 Coeff:      0.360D+00 0.709D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=5.35D-07 MaxDP=6.91D-05 DE=-1.21D-09 OVMax= 5.13D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.46D+00
                    CP:  1.19D+00  1.38D+00  1.55D+00  1.36D+00
 E= -2747.29178666852     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.29178666852     IErMin=15 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-10 BMatP= 5.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-06 0.498D-06-0.946D-05-0.147D-05-0.509D-04-0.122D-03
 Coeff-Com: -0.165D-03 0.361D-03 0.387D-02 0.206D-02-0.124D-01-0.643D-01
 Coeff-Com: -0.140D-01 0.354D+00 0.730D+00
 Coeff:      0.263D-06 0.498D-06-0.946D-05-0.147D-05-0.509D-04-0.122D-03
 Coeff:     -0.165D-03 0.361D-03 0.387D-02 0.206D-02-0.124D-01-0.643D-01
 Coeff:     -0.140D-01 0.354D+00 0.730D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=4.57D-07 MaxDP=8.67D-05 DE=-1.86D-10 OVMax= 2.39D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.19D+00  1.39D+00  1.63D+00  1.56D+00  1.26D+00
 E= -2747.29178666858     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 4.97D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.29178666858     IErMin=16 ErrMin= 4.97D-08
 ErrMax= 4.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-07 0.374D-07 0.304D-05 0.301D-05 0.406D-04 0.610D-04
 Coeff-Com: -0.221D-03-0.859D-03-0.967D-03 0.621D-02 0.922D-02-0.171D-01
 Coeff-Com: -0.716D-01-0.526D-01 0.162D+00 0.966D+00
 Coeff:      0.617D-07 0.374D-07 0.304D-05 0.301D-05 0.406D-04 0.610D-04
 Coeff:     -0.221D-03-0.859D-03-0.967D-03 0.621D-02 0.922D-02-0.171D-01
 Coeff:     -0.716D-01-0.526D-01 0.162D+00 0.966D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.89D-05 DE=-6.00D-11 OVMax= 1.38D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.19D+00  1.40D+00  1.68D+00  1.63D+00  1.35D+00
                    CP:  1.06D+00
 E= -2747.29178666865     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.00D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.29178666865     IErMin=17 ErrMin= 3.00D-08
 ErrMax= 3.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-07-0.508D-07 0.169D-05 0.379D-06 0.965D-05 0.186D-04
 Coeff-Com:  0.376D-05-0.109D-03-0.588D-03 0.221D-03 0.246D-02 0.720D-02
 Coeff-Com: -0.465D-02-0.539D-01-0.789D-01 0.815D-01 0.105D+01
 Coeff:     -0.145D-07-0.508D-07 0.169D-05 0.379D-06 0.965D-05 0.186D-04
 Coeff:      0.376D-05-0.109D-03-0.588D-03 0.221D-03 0.246D-02 0.720D-02
 Coeff:     -0.465D-02-0.539D-01-0.789D-01 0.815D-01 0.105D+01
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=6.54D-06 DE=-6.46D-11 OVMax= 7.79D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.19D+00  1.40D+00  1.68D+00  1.65D+00  1.38D+00
                    CP:  1.16D+00  1.30D+00
 E= -2747.29178666865     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.29178666865     IErMin=18 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-13 BMatP= 2.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-07-0.346D-07-0.560D-06-0.496D-06-0.949D-05-0.149D-04
 Coeff-Com:  0.606D-04 0.228D-03 0.176D-03-0.173D-02-0.220D-02 0.597D-02
 Coeff-Com:  0.202D-01 0.571D-02-0.546D-01-0.278D+00 0.141D+00 0.116D+01
 Coeff:     -0.208D-07-0.346D-07-0.560D-06-0.496D-06-0.949D-05-0.149D-04
 Coeff:      0.606D-04 0.228D-03 0.176D-03-0.173D-02-0.220D-02 0.597D-02
 Coeff:      0.202D-01 0.571D-02-0.546D-01-0.278D+00 0.141D+00 0.116D+01
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.95D-06 DE= 9.09D-13 OVMax= 6.89D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.47D-09    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.19D+00  1.40D+00  1.68D+00  1.64D+00  1.38D+00
                    CP:  1.19D+00  1.45D+00  1.45D+00
 E= -2747.29178666860     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 9.77D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.29178666865     IErMin=19 ErrMin= 9.77D-09
 ErrMax= 9.77D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-13 BMatP= 9.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-08 0.180D-07-0.678D-06-0.131D-06-0.518D-05-0.910D-05
 Coeff-Com:  0.102D-04 0.849D-04 0.243D-03-0.429D-03-0.132D-02-0.129D-02
 Coeff-Com:  0.580D-02 0.191D-01 0.168D-01-0.798D-01-0.320D+00 0.226D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.715D-08 0.180D-07-0.678D-06-0.131D-06-0.518D-05-0.910D-05
 Coeff:      0.102D-04 0.849D-04 0.243D-03-0.429D-03-0.132D-02-0.129D-02
 Coeff:      0.580D-02 0.191D-01 0.168D-01-0.798D-01-0.320D+00 0.226D+00
 Coeff:      0.114D+01
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=3.10D-06 DE= 4.27D-11 OVMax= 4.39D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.29D-09    CP:  9.96D-01  1.59D-02  8.43D-01  1.14D+00  9.12D-01
                    CP:  1.10D+00  1.30D+00  1.39D+00  1.49D+00  1.45D+00
                    CP:  1.19D+00  1.40D+00  1.68D+00  1.63D+00  1.37D+00
                    CP:  1.17D+00  1.52D+00  1.74D+00  1.36D+00
 E= -2747.29178666855     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 3.33D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.29178666865     IErMin=20 ErrMin= 3.33D-09
 ErrMax= 3.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.84D-14 BMatP= 2.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-08 0.589D-08-0.120D-06 0.414D-07 0.851D-06 0.149D-05
 Coeff-Com: -0.121D-04-0.363D-04 0.233D-04 0.320D-03 0.167D-03-0.182D-02
 Coeff-Com: -0.352D-02 0.464D-02 0.166D-01 0.461D-01-0.134D+00-0.219D+00
 Coeff-Com:  0.365D+00 0.926D+00
 Coeff:      0.320D-08 0.589D-08-0.120D-06 0.414D-07 0.851D-06 0.149D-05
 Coeff:     -0.121D-04-0.363D-04 0.233D-04 0.320D-03 0.167D-03-0.182D-02
 Coeff:     -0.352D-02 0.464D-02 0.166D-01 0.461D-01-0.134D+00-0.219D+00
 Coeff:      0.365D+00 0.926D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=6.99D-09 MaxDP=1.10D-06 DE= 5.73D-11 OVMax= 1.73D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.29178666876     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 1.46D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29178666876     IErMin=20 ErrMin= 1.46D-09
 ErrMax= 1.46D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-15 BMatP= 6.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-08 0.661D-07 0.132D-07 0.107D-05 0.200D-05-0.525D-05
 Coeff-Com: -0.262D-04-0.303D-04 0.175D-03 0.255D-03-0.383D-03-0.218D-02
 Coeff-Com: -0.120D-02 0.237D-02 0.290D-01 0.792D-02-0.111D+00-0.662D-01
 Coeff-Com:  0.299D+00 0.842D+00
 Coeff:      0.273D-08 0.661D-07 0.132D-07 0.107D-05 0.200D-05-0.525D-05
 Coeff:     -0.262D-04-0.303D-04 0.175D-03 0.255D-03-0.383D-03-0.218D-02
 Coeff:     -0.120D-02 0.237D-02 0.290D-01 0.792D-02-0.111D+00-0.662D-01
 Coeff:      0.299D+00 0.842D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=3.96D-08 MaxDP=6.45D-06 DE=-2.13D-10 OVMax= 4.10D-08

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00
 E= -2747.29178666867     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 5.45D-10 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.29178666876     IErMin=20 ErrMin= 5.45D-10
 ErrMax= 5.45D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-15 BMatP= 9.99D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.62D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.88D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.88D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.37D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.38D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.123D-05 0.450D-05-0.469D-05-0.197D-04-0.169D-04-0.448D-05
 Coeff-Com:  0.601D-04-0.636D-04 0.826D-04 0.877D-02 0.335D-02-0.428D-01
 Coeff-Com: -0.531D-01 0.126D+00 0.958D+00
 Coeff:      0.123D-05 0.450D-05-0.469D-05-0.197D-04-0.169D-04-0.448D-05
 Coeff:      0.601D-04-0.636D-04 0.826D-04 0.877D-02 0.335D-02-0.428D-01
 Coeff:     -0.531D-01 0.126D+00 0.958D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=2.17D-06 DE= 9.09D-11 OVMax= 1.30D-08

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.01D-09    CP:  1.00D+00  1.37D+00
 E= -2747.29178666868     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.63D-10 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.29178666876     IErMin=16 ErrMin= 2.63D-10
 ErrMax= 2.63D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-16 BMatP= 1.33D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.26D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.558D-06-0.705D-06-0.382D-05-0.169D-04 0.424D-04 0.104D-03
 Coeff-Com:  0.238D-03-0.124D-02 0.981D-04 0.756D-02-0.222D-02-0.374D-01
 Coeff-Com: -0.763D-01 0.276D+00 0.833D+00
 Coeff:      0.558D-06-0.705D-06-0.382D-05-0.169D-04 0.424D-04 0.104D-03
 Coeff:      0.238D-03-0.124D-02 0.981D-04 0.756D-02-0.222D-02-0.374D-01
 Coeff:     -0.763D-01 0.276D+00 0.833D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 Gap=     0.229 Goal=   None    Shift=    0.000
 RMSDP=7.33D-10 MaxDP=1.22D-07 DE=-1.64D-11 OVMax= 4.52D-09

 SCF Done:  E(UBHandHLYP) =  -2747.29178667     A.U. after   23 cycles
            NFock= 23  Conv=0.73D-09     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7584 S= 0.5042
 <L.S>= 0.000000000000E+00
 KE= 2.739908994148D+03 PE=-9.689595880463D+03 EE= 2.614755727661D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7584,   after     0.7500
 Leave Link  502 at Fri Jul 23 16:38:22 2021, MaxMem=  4294967296 cpu:      3153.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15209044D+03


 **** Warning!!: The largest beta MO coefficient is  0.15242215D+03

 Leave Link  801 at Fri Jul 23 16:38:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 16:38:23 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 16:38:23 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 16:42:45 2021, MaxMem=  4294967296 cpu:      4159.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.44D+02 1.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D+01 3.36D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.29D-01 6.69D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.30D-03 7.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.02D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-07 6.26D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.30D-09 4.45D-06.
     45 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.06D-11 3.90D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-13 4.33D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D-14 8.88D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-14 2.42D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.38D-15 4.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   642 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 17:01:07 2021, MaxMem=  4294967296 cpu:     17604.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 17:01:09 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 17:01:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 17:04:45 2021, MaxMem=  4294967296 cpu:      3453.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.16846723D-01-1.77202706D+00 2.32710257D+00
 Polarizability= 1.54643445D+02 2.69976820D+00 1.07408862D+02
                -6.31434888D-02-3.37915969D-02 1.04661011D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000175039    0.001181831   -0.000892405
      2        6          -0.000507443   -0.001075301    0.000591696
      3        1           0.000076912    0.000005942    0.000101072
      4        1           0.000008213    0.000011388    0.000000665
      5        1           0.000137700   -0.000187352    0.000125751
      6        7          -0.004725653    0.004061236   -0.001641984
      7        1          -0.001828321    0.001030899   -0.001456255
      8        1          -0.001437006    0.000787125   -0.000321962
      9        6           0.000944930   -0.000503450   -0.001481060
     10        1          -0.000765898   -0.000701644   -0.000207307
     11        8          -0.000607685    0.000520584    0.000964346
     12        1           0.000123393    0.000062708   -0.000141791
     13        8          -0.003506684   -0.002355146    0.005475121
     14        1           0.018683957    0.007664223   -0.004252861
     15        6           0.101507982   -0.018654978   -0.038889104
     16        7           0.003592058    0.000828819   -0.000690313
     17        1           0.004006048   -0.001335375    0.000959070
     18        1           0.000836743   -0.000250559   -0.001676806
     19        8           0.013724245   -0.000326875   -0.005999309
     20        6          -0.012184311   -0.001696703   -0.002638933
     21        1          -0.003632193    0.001915743    0.005737893
     22        6          -0.000396138   -0.006724094    0.009146514
     23        1          -0.003196947   -0.001994787    0.000067372
     24        8          -0.000451090    0.001283832   -0.000738970
     25        1           0.000504520    0.005204734   -0.001639123
     26        1          -0.000043320   -0.000115264   -0.000463775
     27       29          -0.014730500   -0.004151264   -0.014787492
     28       17          -0.096308550    0.015513725    0.054749951
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.101507982 RMS     0.017697943
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 17:04:45 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.076579197 RMS     0.009884605
 Search for a local minimum.
 Step number   5 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .98846D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.95D-02 DEPred=-7.37D-02 R= 9.43D-01
 TightC=F SS=  1.41D+00  RLast= 1.16D+00 DXNew= 8.4853D-01 3.4859D+00
 Trust test= 9.43D-01 RLast= 1.16D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.04153  -0.00369   0.00045   0.00097   0.00238
     Eigenvalues ---    0.00249   0.00326   0.00469   0.00596   0.00656
     Eigenvalues ---    0.01130   0.01204   0.01482   0.01748   0.02085
     Eigenvalues ---    0.02622   0.03234   0.03328   0.03464   0.03797
     Eigenvalues ---    0.03931   0.04357   0.04605   0.04713   0.04790
     Eigenvalues ---    0.04875   0.05176   0.05291   0.05784   0.05966
     Eigenvalues ---    0.06015   0.06755   0.07958   0.08314   0.09475
     Eigenvalues ---    0.10461   0.13057   0.13208   0.14623   0.15646
     Eigenvalues ---    0.15723   0.15853   0.16305   0.16408   0.16811
     Eigenvalues ---    0.17614   0.18711   0.19599   0.20743   0.20807
     Eigenvalues ---    0.22199   0.23018   0.23572   0.25991   0.29122
     Eigenvalues ---    0.31354   0.31512   0.31772   0.33278   0.34199
     Eigenvalues ---    0.34506   0.36007   0.36227   0.36858   0.37159
     Eigenvalues ---    0.38907   0.39649   0.47484   0.48306   0.48383
     Eigenvalues ---    0.48467   0.48989   0.49573   0.56673   0.56678
     Eigenvalues ---    0.88427   0.93688   2.34855
 Eigenvalue     1 is  -4.15D-02 should be greater than     0.000000 Eigenvector:
                          R14       R15       A47       A22       A26
   1                   -0.79787   0.28692  -0.20129  -0.18069   0.17512
                          A21       A28       A48       A23       D63
   1                    0.16815  -0.13743   0.11584   0.11279  -0.10119
 Eigenvalue     2 is  -3.69D-03 should be greater than     0.000000 Eigenvector:
                          D24       D25       D27       D26       D21
   1                   -0.46551  -0.39206   0.36705   0.34408   0.22626
                          D19       D17       D12       D13       D20
   1                    0.21948   0.21894   0.16431   0.16165   0.15496
 RFO step:  Lambda=-5.39544085D-02 EMin=-4.15298203D-02
 Quintic linear search produced a step of  0.37491.
 Maximum step size (   0.849) exceeded in Quadratic search.
    -- Step size scaled by   0.781
 Iteration  1 RMS(Cart)=  0.17193772 RMS(Int)=  0.02959798
 Iteration  2 RMS(Cart)=  0.03404262 RMS(Int)=  0.01332671
 Iteration  3 RMS(Cart)=  0.00599953 RMS(Int)=  0.01306094
 Iteration  4 RMS(Cart)=  0.00053625 RMS(Int)=  0.01305949
 Iteration  5 RMS(Cart)=  0.00006882 RMS(Int)=  0.01305946
 Iteration  6 RMS(Cart)=  0.00000914 RMS(Int)=  0.01305946
 Iteration  7 RMS(Cart)=  0.00000127 RMS(Int)=  0.01305946
 Iteration  8 RMS(Cart)=  0.00000018 RMS(Int)=  0.01305946
 ITry= 1 IFail=0 DXMaxC= 6.05D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88580  -0.00004  -0.00077   0.00157   0.00080   2.88660
    R2        2.05241   0.00002   0.00004  -0.00003   0.00001   2.05241
    R3        2.05252   0.00001   0.00015  -0.00006   0.00008   2.05260
    R4        2.05008   0.00001  -0.00002  -0.00002  -0.00004   2.05004
    R5        2.76815  -0.00270   0.00622   0.00170   0.00792   2.77607
    R6        2.88050   0.00804   0.00115   0.00245   0.00359   2.88409
    R7        2.06064   0.00010  -0.00065  -0.00023  -0.00088   2.05976
    R8        1.90863  -0.00028   0.00023  -0.00046  -0.00023   1.90840
    R9        1.90403   0.00068   0.00054   0.00016   0.00070   1.90473
   R10        2.49432   0.00042   0.00305   0.00046   0.00351   2.49783
   R11        2.26695   0.01012  -0.00351   0.00154  -0.00197   2.26498
   R12        1.80907  -0.00005  -0.00021   0.00003  -0.00018   1.80889
   R13        4.24559   0.00717   0.06926  -0.02788   0.04137   4.28696
   R14        2.59476   0.01369   0.12521  -0.55639  -0.37035   2.22441
   R15        2.44403   0.03680   0.09265   0.16845   0.33536   2.77939
   R16        2.06584   0.00034   0.00367   0.00615   0.00982   2.07567
   R17        2.86483   0.00238  -0.01132   0.00157  -0.01555   2.84928
   R18        2.04498   0.00102  -0.00445  -0.00178  -0.00623   2.03876
   R19        4.20178   0.07658   0.09758   0.34382   0.36148   4.56326
   R20        1.90329  -0.00031  -0.00057   0.00012  -0.00045   1.90284
   R21        2.74295   0.00002  -0.00123  -0.00608  -0.00731   2.73564
   R22        1.90495  -0.00018  -0.00078  -0.00047  -0.00125   1.90370
   R23        2.28248   0.00226   0.00089  -0.01122  -0.00779   2.27469
   R24        3.78435   0.01506   0.02459   0.05003   0.07835   3.86270
   R25        2.90047   0.00233   0.00409   0.01108   0.01520   2.91567
   R26        2.06741   0.00037   0.00163  -0.00227  -0.00063   2.06678
   R27        2.49032  -0.00136   0.00509  -0.00215   0.00294   2.49325
   R28        1.80920  -0.00001  -0.00058  -0.00006  -0.00064   1.80855
   R29        4.33664   0.01917   0.06918   0.02172   0.09522   4.43186
    A1        1.93168  -0.00020  -0.00053  -0.00256  -0.00309   1.92859
    A2        1.92227   0.00007   0.00140  -0.00104   0.00037   1.92264
    A3        1.94629  -0.00007  -0.00175  -0.00019  -0.00195   1.94434
    A4        1.90011   0.00007   0.00042   0.00144   0.00187   1.90198
    A5        1.88817   0.00003  -0.00016  -0.00001  -0.00019   1.88798
    A6        1.87366   0.00011   0.00067   0.00257   0.00325   1.87691
    A7        1.93469  -0.00379   0.00174  -0.00463  -0.00285   1.93184
    A8        1.90892  -0.00431  -0.00069  -0.01265  -0.01332   1.89561
    A9        1.91103   0.00256   0.00074  -0.00089  -0.00016   1.91087
   A10        1.88515   0.01180  -0.00125   0.01746   0.01619   1.90134
   A11        1.92665  -0.00340  -0.00554  -0.00157  -0.00718   1.91947
   A12        1.89678  -0.00280   0.00510   0.00246   0.00754   1.90432
   A13        1.92329  -0.00125  -0.01232   0.00324  -0.00920   1.91409
   A14        1.92480  -0.00193  -0.00025  -0.00425  -0.00462   1.92018
   A15        1.86414  -0.00013  -0.00372  -0.00357  -0.00753   1.85660
   A16        2.05030  -0.01666   0.00036  -0.00765  -0.00751   2.04278
   A17        2.12720   0.03281  -0.00778   0.01248   0.00448   2.13168
   A18        2.10477  -0.01617   0.00718  -0.00598   0.00097   2.10575
   A19        1.98652  -0.00032  -0.00047  -0.00138  -0.00185   1.98467
   A20        1.97062   0.03999  -0.06129   0.04463  -0.01665   1.95397
   A21        1.41327   0.00518  -0.06766   0.15844   0.12349   1.53676
   A22        2.39146  -0.01960  -0.01037  -0.28077  -0.33217   2.05929
   A23        1.81650   0.00533   0.02983   0.11021   0.15374   1.97024
   A24        1.87290   0.00327   0.00238   0.01428   0.02143   1.89433
   A25        1.92273  -0.00300   0.01438  -0.02040  -0.00423   1.91849
   A26        1.89904   0.00313   0.04485   0.08925   0.11193   2.01097
   A27        1.94720   0.00889   0.01642   0.06416   0.07133   2.01853
   A28        1.93185  -0.00727  -0.00358  -0.12701  -0.10918   1.82268
   A29        1.88981  -0.00505  -0.06902  -0.01889  -0.08980   1.80001
   A30        1.93474   0.00079   0.00008   0.01358   0.01359   1.94833
   A31        1.86963  -0.00049   0.00040   0.00205   0.00233   1.87196
   A32        1.95403   0.00207   0.00585  -0.00249   0.00329   1.95732
   A33        1.96030   0.01743   0.03800   0.06674   0.09735   2.05765
   A34        1.91277   0.00652  -0.00912   0.03753   0.02862   1.94139
   A35        1.95595  -0.00468   0.01004   0.01552   0.01845   1.97440
   A36        1.87044  -0.00163  -0.00125  -0.05068  -0.04826   1.82218
   A37        1.89472  -0.00227   0.00694  -0.01137  -0.00382   1.89089
   A38        1.98637  -0.00269   0.00505  -0.00324   0.00046   1.98683
   A39        1.84393   0.00439  -0.01132   0.01148   0.00351   1.84744
   A40        2.15631   0.00073   0.00939   0.00213   0.00303   2.15933
   A41        2.07878   0.00049   0.00090   0.00202   0.00683   2.08561
   A42        2.04669  -0.00109  -0.00990  -0.00285  -0.00870   2.03798
   A43        1.99129  -0.00002   0.00117   0.00392   0.00509   1.99639
   A44        1.57179   0.00739  -0.03569   0.07530   0.03677   1.60856
   A45        1.75527  -0.00147  -0.06041   0.02525  -0.04101   1.71426
   A46        1.83317  -0.01166  -0.03789  -0.07144  -0.10892   1.72425
   A47        2.10104  -0.01694   0.03572  -0.29085  -0.25424   1.84680
   A48        1.56797   0.00242   0.01723   0.06331   0.07025   1.63822
    D1        1.02478   0.00485   0.00200   0.00095   0.00296   1.02774
    D2       -1.05197  -0.00465   0.00291  -0.00977  -0.00686  -1.05883
    D3       -3.12865  -0.00019  -0.00331  -0.00466  -0.00799  -3.13664
    D4       -1.07721   0.00484   0.00089   0.00148   0.00239  -1.07482
    D5        3.12922  -0.00466   0.00181  -0.00924  -0.00744   3.12179
    D6        1.05254  -0.00019  -0.00442  -0.00413  -0.00856   1.04398
    D7        3.12765   0.00471   0.00025  -0.00094  -0.00067   3.12698
    D8        1.05090  -0.00480   0.00116  -0.01166  -0.01050   1.04040
    D9       -1.02578  -0.00033  -0.00506  -0.00655  -0.01162  -1.03740
   D10        2.70416  -0.00192  -0.01447  -0.06061  -0.07500   2.62917
   D11        0.65040   0.00017  -0.00189  -0.05561  -0.05755   0.59285
   D12       -1.48799  -0.00207  -0.01507  -0.06791  -0.08290  -1.57089
   D13        2.74143   0.00003  -0.00248  -0.06291  -0.06545   2.67598
   D14        0.58357  -0.00032  -0.01283  -0.05532  -0.06812   0.51545
   D15       -1.47020   0.00178  -0.00025  -0.05032  -0.05067  -1.52087
   D16       -1.26220  -0.00169  -0.01603  -0.05824  -0.07433  -1.33652
   D17        1.83378  -0.00274  -0.02389  -0.08716  -0.11102   1.72276
   D18        2.91379  -0.00167  -0.01697  -0.05572  -0.07267   2.84112
   D19       -0.27341  -0.00272  -0.02483  -0.08464  -0.10937  -0.38278
   D20        0.82330  -0.00279  -0.01253  -0.06528  -0.07791   0.74539
   D21       -2.36391  -0.00384  -0.02039  -0.09420  -0.11460  -2.47851
   D22       -0.08357   0.00021  -0.00494  -0.02344  -0.02839  -0.11196
   D23        3.10302  -0.00010   0.00303   0.00458   0.00762   3.11065
   D24       -0.05338  -0.00227  -0.00904   0.21486   0.20591   0.15252
   D25        3.04119  -0.00330  -0.01724   0.18503   0.16770  -3.07430
   D26       -2.41461  -0.00070   0.06934  -0.14329  -0.06878  -2.48339
   D27        2.03057   0.00982   0.12933  -0.08643   0.03773   2.06830
   D28        0.53219   0.00325  -0.10965   0.11167   0.01904   0.55123
   D29       -1.57247   0.00472  -0.11886   0.09030  -0.00924  -1.58171
   D30        2.69554   0.00291  -0.10993   0.09838   0.00576   2.70131
   D31       -1.13215  -0.00016   0.00220  -0.02945  -0.02542  -1.15757
   D32        3.04638   0.00131  -0.00700  -0.05082  -0.05370   2.99268
   D33        1.03120  -0.00050   0.00193  -0.04274  -0.03869   0.99251
   D34        3.04340  -0.00389  -0.02558  -0.05192  -0.08262   2.96078
   D35        0.93875  -0.00242  -0.03478  -0.07329  -0.11090   0.82785
   D36       -1.07643  -0.00423  -0.02585  -0.06521  -0.09590  -1.17233
   D37        0.93773   0.00151   0.05499   0.01563   0.05828   0.99601
   D38       -1.16693   0.00297   0.04579  -0.00574   0.03000  -1.13693
   D39        3.10109   0.00116   0.05471   0.00234   0.04500  -3.13710
   D40        2.11449   0.00140  -0.00603  -0.01621  -0.02000   2.09450
   D41        0.06055  -0.00023  -0.03212  -0.01359  -0.04215   0.01840
   D42       -2.07892  -0.00334   0.00238  -0.00041  -0.01925  -2.09817
   D43        0.58385   0.00223  -0.00705  -0.01719  -0.02056   0.56330
   D44        2.72530  -0.00089   0.00413   0.01824   0.01857   2.74387
   D45       -1.51002   0.00144  -0.00234   0.02300   0.02067  -1.48934
   D46        2.67048   0.00353  -0.00266  -0.00702  -0.00593   2.66455
   D47       -1.47126   0.00041   0.00852   0.02841   0.03320  -1.43806
   D48        0.57661   0.00274   0.00206   0.03317   0.03530   0.61191
   D49       -0.20109  -0.00085  -0.01029   0.01239  -0.00248  -0.20357
   D50        2.88193   0.00171  -0.00369   0.03943   0.03096   2.91289
   D51       -2.63203  -0.00123   0.10353  -0.04428   0.05398  -2.57805
   D52       -0.86987  -0.00135   0.02065  -0.00128   0.01381  -0.85606
   D53        1.47605   0.00455   0.00235   0.07831   0.07658   1.55263
   D54       -1.60797   0.00199  -0.00457   0.05158   0.04350  -1.56446
   D55       -0.63904   0.00089   0.00291   0.02907   0.03077  -0.60828
   D56        2.56012  -0.00167  -0.00401   0.00234  -0.00231   2.55782
   D57       -2.77590   0.00279  -0.00047   0.03250   0.03029  -2.74561
   D58        0.42327   0.00023  -0.00740   0.00578  -0.00278   0.42049
   D59        3.11691  -0.00162  -0.00385  -0.01520  -0.01854   3.09837
   D60       -0.07960   0.00083   0.00317   0.01030   0.01296  -0.06664
   D61        2.69378  -0.00155   0.06965  -0.04269   0.00769   2.70147
   D62        2.39338  -0.00233  -0.08089   0.05118  -0.00928   2.38410
   D63        1.07179  -0.00660   0.14371  -0.11482  -0.00211   1.06969
   D64        0.77140  -0.00737  -0.00684  -0.02095  -0.01907   0.75232
         Item               Value     Threshold  Converged?
 Maximum Force            0.076579     0.000450     NO 
 RMS     Force            0.009885     0.000300     NO 
 Maximum Displacement     0.604670     0.001800     NO 
 RMS     Displacement     0.190672     0.001200     NO 
 Predicted change in Energy=-5.470308D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 17:04:46 2021, MaxMem=  4294967296 cpu:        12.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.651047   -0.424720   -1.558888
      2          6           0       -3.207487    0.419557   -0.365667
      3          1           0       -2.848310   -1.082722   -1.878637
      4          1           0       -3.932485    0.217876   -2.388149
      5          1           0       -4.512296   -1.036632   -1.312550
      6          7           0       -2.029227    1.226421   -0.710240
      7          1           0       -2.028786    2.077087   -0.165971
      8          1           0       -2.074399    1.507689   -1.677088
      9          6           0       -2.848046   -0.515437    0.785793
     10          1           0       -4.025972    1.069181   -0.055628
     11          8           0       -3.850672   -1.056948    1.455606
     12          1           0       -4.710043   -0.721705    1.199927
     13          8           0       -1.714973   -0.821898    1.028301
     14          1           0        2.232730    1.753731    1.070860
     15          6           0        3.079570    1.069350    0.623576
     16          7           0        1.927933    1.154204   -1.525051
     17          1           0        3.656183    1.981378    0.418160
     18          1           0        2.065673    2.142028   -1.386634
     19          8           0        1.000114   -1.231217   -0.433022
     20          6           0        2.807132    0.369786   -0.684006
     21          1           0        3.581390    0.478333    1.373791
     22          6           0        2.184861   -1.030534   -0.503902
     23          1           0        2.072097    0.966704   -2.504286
     24          8           0        3.022918   -2.043984   -0.397498
     25          1           0        3.798389    0.202998   -1.115002
     26          1           0        3.944381   -1.807320   -0.501581
     27         29           0       -0.230564    0.383050   -0.192763
     28         17           0        0.892049    1.428833    1.580995
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527523   0.000000
     3  H    1.086091   2.162159   0.000000
     4  H    1.086191   2.157946   1.768217   0.000000
     5  H    1.084835   2.172464   1.758246   1.751252   0.000000
     6  N    2.465111   1.469032   2.714441   2.730372   3.413183
     7  H    3.291047   2.043678   3.686359   3.466816   4.144600
     8  H    2.496797   2.046398   2.711049   2.371014   3.542569
     9  C    2.480033   1.526195   2.724151   3.433316   2.728445
    10  H    2.152231   1.089978   3.056295   2.484776   2.500162
    11  O    3.086541   2.431212   3.481749   4.050472   2.846199
    12  H    2.969972   2.451783   3.615791   3.789683   2.539847
    13  O    3.255715   2.389969   3.130938   4.203643   3.653862
    14  H    6.802945   5.782697   6.523953   7.234188   7.678681
    15  C    7.231639   6.397493   6.784707   7.678829   8.112963
    16  N    5.798204   5.315676   5.285958   5.997178   6.805987
    17  H    7.943150   7.082629   7.548007   8.280893   8.878501
    18  H    6.268872   5.640523   5.898162   6.378346   7.306096
    19  O    4.852970   4.520343   4.113663   5.500266   5.585525
    20  C    6.565420   6.023243   5.959945   6.953389   7.479779
    21  H    7.856478   7.008424   7.372667   8.407041   8.661368
    22  C    5.961361   5.585632   5.217799   6.521567   6.745803
    23  H    5.965251   5.722506   5.366749   6.052210   6.984828
    24  O    6.965102   6.699850   6.130996   7.579995   7.657122
    25  H    7.489003   7.049163   6.812843   7.835020   8.404951
    26  H    7.792304   7.491773   6.968642   8.348986   8.530358
    27  Cu   3.770742   2.982164   3.441403   4.307113   4.647865
    28  Cl   5.825310   4.649120   5.680426   6.363697   6.607424
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.009882   0.000000
     8  H    1.007942   1.615478   0.000000
     9  C    2.437755   2.880664   3.279840   0.000000
    10  H    2.107185   2.239822   2.574890   2.146279   0.000000
    11  O    3.636252   3.971267   4.421118   1.321796   2.614380
    12  H    3.825011   4.109508   4.493777   1.918616   2.291647
    13  O    2.704975   3.151013   3.588216   1.198575   3.176759
    14  H    4.649156   4.449138   5.114989   5.571774   6.396009
    15  C    5.282381   5.266330   5.661148   6.137955   7.137930
    16  N    4.040823   4.284208   4.020787   5.562164   6.133141
    17  H    5.845266   5.715702   6.119968   6.976692   7.750618
    18  H    4.250183   4.273035   4.198446   5.993846   6.326983
    19  O    3.910722   4.493377   4.301388   4.099535   5.540379
    20  C    4.911709   5.154546   5.109832   5.909735   6.897487
    21  H    6.031736   6.033321   6.508101   6.532302   7.763008
    22  C    4.784868   5.246554   5.095118   5.220995   6.571468
    23  H    4.484074   4.849527   4.262670   6.101571   6.572129
    24  O    6.026402   6.523538   6.343056   6.181007   7.713334
    25  H    5.930627   6.194259   6.042168   6.950127   7.943121
    26  H    6.703067   7.133020   6.971140   7.033018   8.485261
    27  Cu   2.052863   2.470645   2.620641   2.935313   3.859366
    28  Cl   3.718142   3.464592   4.406941   4.289620   5.195653
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957225   0.000000
    13  O    2.190673   3.001656   0.000000
    14  H    6.712356   7.372011   4.713813   0.000000
    15  C    7.296689   8.013622   5.169939   1.177106   0.000000
    16  N    6.867735   7.416688   4.867787   2.681620   2.439276
    17  H    8.164594   8.826753   6.089331   1.582422   1.098396
    18  H    7.301707   7.797538   5.376807   2.493584   2.493907
    19  O    5.208398   5.960874   3.110419   3.562431   3.276148
    20  C    7.137217   7.826141   4.980115   2.307552   1.507775
    21  H    7.589422   8.379629   5.464561   1.880768   1.078863
    22  C    6.345709   7.109016   4.195221   3.199108   2.545825
    23  H    7.406424   7.910079   5.479067   3.664272   3.287714
    24  O    7.187105   8.006178   5.096471   4.147663   3.276988
    25  H    8.167229   8.866081   6.003443   3.103877   2.071212
    26  H    8.071957   8.886661   5.944736   4.252458   3.207663
    27  Cu   4.230355   4.819316   2.268561   3.089227   3.477701
    28  Cl   5.356139   6.012775   3.488241   1.470790   2.414773
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.728943   0.000000
    18  H    1.006940   2.410977   0.000000
    19  O    2.782734   4.254407   3.663820   0.000000
    20  C    1.447639   2.129058   2.045554   2.427245   0.000000
    21  H    3.404997   1.782685   3.561632   3.584706   2.201315
    22  C    2.425250   3.476579   3.295235   1.203712   1.542905
    23  H    1.007394   3.475569   1.621905   3.204706   2.051830
    24  O    3.563533   4.155702   4.406518   2.180272   2.440273
    25  H    2.138116   2.352327   2.614561   3.217517   1.093694
    26  H    3.726147   3.909375   4.462086   3.000883   2.463006
    27  Cu   2.651184   4.246726   3.129223   2.044053   3.077189
    28  Cl   3.285726   3.049251   3.269994   3.338235   3.149501
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.784368   0.000000
    23  H    4.189982   2.828995   0.000000
    24  O    3.132322   1.319372   3.795636   0.000000
    25  H    2.513362   2.120971   2.343809   2.482961   0.000000
    26  H    2.978757   1.923359   3.900189   0.957046   2.106888
    27  Cu   4.122398   2.815902   3.314519   4.064179   4.137077
    28  Cl   2.859885   3.473707   4.277336   4.529403   4.149444
                   26         27         28
    26  H    0.000000
    27  Cu   4.724748   0.000000
    28  Cl   4.911877   2.345238   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.19D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.501836    1.185384    1.233572
      2          6           0       -3.048798   -0.153112    0.653476
      3          1           0       -2.730157    1.938076    1.101062
      4          1           0       -3.715128    1.081023    2.293491
      5          1           0       -4.406641    1.539897    0.751373
      6          7           0       -1.812533   -0.608540    1.303316
      7          1           0       -1.778950   -1.617859    1.300484
      8          1           0       -1.807414   -0.326754    2.271054
      9          6           0       -2.786504    0.026754   -0.839214
     10          1           0       -3.836364   -0.894040    0.790647
     11          8           0       -3.842541    0.089476   -1.631675
     12          1           0       -4.670674   -0.083633   -1.183894
     13          8           0       -1.683135    0.191718   -1.277331
     14          1           0        2.410198   -1.870613   -0.176673
     15          6           0        3.228629   -1.025634   -0.218610
     16          7           0        2.158449    0.020974    1.707368
     17          1           0        3.866353   -1.664321    0.407377
     18          1           0        2.351223   -0.880996    2.111370
     19          8           0        1.050405    1.412106   -0.432865
     20          6           0        2.959012    0.258134    0.524781
     21          1           0        3.667607   -0.914932   -1.197890
     22          6           0        2.246896    1.320219   -0.338597
     23          1           0        2.324345    0.710497    2.422825
     24          8           0        3.017607    2.144186   -1.022574
     25          1           0        3.952444    0.663141    0.737449
     26          1           0        3.954782    2.031187   -0.864868
     27         29           0       -0.087270   -0.117362    0.305089
     28         17           0        1.035571   -1.915563   -0.697827
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9060639      0.3081518      0.2948586
 Leave Link  202 at Fri Jul 23 17:04:46 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.1255914453 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 17:04:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.84D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.08D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 17:04:48 2021, MaxMem=  4294967296 cpu:        22.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 17:04:48 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991196    0.132352   -0.000872   -0.003602 Ang=  15.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7588 S= 0.5044
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.92441543355    
 Leave Link  401 at Fri Jul 23 17:04:53 2021, MaxMem=  4294967296 cpu:        70.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.24233965598    
 DIIS: error= 9.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.24233965598     IErMin= 1 ErrMin= 9.37D-03
 ErrMax= 9.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-01 BMatP= 6.12D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.37D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.416 Goal=   None    Shift=    0.000
 GapD=    0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.61D-02 MaxDP=2.64D+00              OVMax= 8.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.07D-02    CP:  8.77D-01
 E= -2747.33388355546     Delta-E=       -0.091543899479 Rises=F Damp=F
 DIIS: error= 2.35D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.33388355546     IErMin= 2 ErrMin= 2.35D-03
 ErrMax= 2.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 6.12D-01
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.35D-02
 Coeff-Com: -0.821D-03 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.801D-03 0.100D+01
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.156 Goal=   None    Shift=    0.000
 RMSDP=6.56D-03 MaxDP=1.07D+00 DE=-9.15D-02 OVMax= 4.45D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.39D-03    CP:  9.10D-01  1.33D+00
 E= -2747.33672162226     Delta-E=       -0.002838066798 Rises=F Damp=F
 DIIS: error= 3.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.33672162226     IErMin= 2 ErrMin= 2.35D-03
 ErrMax= 3.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 2.04D-02
 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01
 Coeff-Com: -0.264D-01 0.625D+00 0.401D+00
 Coeff-En:   0.000D+00 0.260D+00 0.740D+00
 Coeff:     -0.399D-02 0.315D+00 0.689D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.193 Goal=   None    Shift=    0.000
 RMSDP=9.46D-03 MaxDP=1.63D+00 DE=-2.84D-03 OVMax= 2.48D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.01D-03    CP:  8.37D-01  1.03D+00 -1.17D-01
 E= -2747.33748620621     Delta-E=       -0.000764583954 Rises=F Damp=F
 DIIS: error= 3.65D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.33748620621     IErMin= 2 ErrMin= 2.35D-03
 ErrMax= 3.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-02 BMatP= 2.04D-02
 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01
 Coeff-Com: -0.123D-01 0.911D-01 0.500D+00 0.422D+00
 Coeff-En:   0.000D+00 0.000D+00 0.465D+00 0.535D+00
 Coeff:     -0.174D-02 0.129D-01 0.470D+00 0.519D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.168 Goal=   None    Shift=    0.000
 RMSDP=5.98D-03 MaxDP=1.01D+00 DE=-7.65D-04 OVMax= 2.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.73D-04    CP:  8.87D-01  1.20D+00  5.35D-01  5.23D-01
 E= -2747.34175539961     Delta-E=       -0.004269193401 Rises=F Damp=F
 DIIS: error= 8.79D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.34175539961     IErMin= 5 ErrMin= 8.79D-04
 ErrMax= 8.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-03 BMatP= 2.04D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03
 Coeff-Com:  0.219D-02-0.141D+00 0.145D+00 0.340D+00 0.654D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.155D-02 0.998D+00
 Coeff:      0.217D-02-0.140D+00 0.144D+00 0.337D+00 0.657D+00
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.174 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=2.41D-01 DE=-4.27D-03 OVMax= 6.40D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.11D-04    CP:  8.72D-01  1.18D+00  4.60D-01  7.31D-01  7.30D-01
 E= -2747.34221694584     Delta-E=       -0.000461546226 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.34221694584     IErMin= 6 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.28D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.160D-02-0.260D-01-0.314D-01-0.134D-01 0.338D-01 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.159D-02-0.260D-01-0.314D-01-0.134D-01 0.338D-01 0.104D+01
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=3.80D-02 DE=-4.62D-04 OVMax= 4.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  8.73D-01  1.17D+00  4.58D-01  7.69D-01  8.28D-01
                    CP:  1.00D+00
 E= -2747.34225604333     Delta-E=       -0.000039097493 Rises=F Damp=F
 DIIS: error= 4.97D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.34225604333     IErMin= 7 ErrMin= 4.97D-05
 ErrMax= 4.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 3.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-04 0.267D-01-0.437D-01-0.877D-01-0.179D+00 0.416D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.357D-04 0.267D-01-0.437D-01-0.877D-01-0.179D+00 0.416D+00
 Coeff:      0.868D+00
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.63D-02 DE=-3.91D-05 OVMax= 2.57D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  8.72D-01  1.17D+00  4.58D-01  7.84D-01  8.15D-01
                    CP:  1.16D+00  1.44D+00
 E= -2747.34226639726     Delta-E=       -0.000010353929 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.34226639726     IErMin= 8 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 1.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.155D-01-0.143D-01-0.366D-01-0.930D-01 0.511D-01
 Coeff-Com:  0.381D+00 0.696D+00
 Coeff:     -0.196D-03 0.155D-01-0.143D-01-0.366D-01-0.930D-01 0.511D-01
 Coeff:      0.381D+00 0.696D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=5.02D-05 MaxDP=7.70D-03 DE=-1.04D-05 OVMax= 1.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  8.72D-01  1.17D+00  4.57D-01  7.89D-01  8.12D-01
                    CP:  1.22D+00  1.57D+00  1.25D+00
 E= -2747.34226792695     Delta-E=       -0.000001529688 Rises=F Damp=F
 DIIS: error= 8.34D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.34226792695     IErMin= 9 ErrMin= 8.34D-06
 ErrMax= 8.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 3.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-04-0.200D-02 0.678D-02 0.109D-01 0.118D-01-0.784D-01
 Coeff-Com: -0.972D-01 0.204D+00 0.945D+00
 Coeff:     -0.619D-04-0.200D-02 0.678D-02 0.109D-01 0.118D-01-0.784D-01
 Coeff:     -0.972D-01 0.204D+00 0.945D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=4.74D-03 DE=-1.53D-06 OVMax= 8.48D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.00D-06    CP:  8.72D-01  1.17D+00  4.55D-01  7.91D-01  8.07D-01
                    CP:  1.21D+00  1.71D+00  1.52D+00  1.52D+00
 E= -2747.34226843843     Delta-E=       -0.000000511483 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.34226843843     IErMin=10 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 5.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04-0.459D-02 0.619D-02 0.134D-01 0.262D-01-0.401D-01
 Coeff-Com: -0.133D+00-0.898D-01 0.385D+00 0.836D+00
 Coeff:      0.222D-04-0.459D-02 0.619D-02 0.134D-01 0.262D-01-0.401D-01
 Coeff:     -0.133D+00-0.898D-01 0.385D+00 0.836D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=2.36D-03 DE=-5.11D-07 OVMax= 4.73D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  8.71D-01  1.17D+00  4.54D-01  7.92D-01  8.06D-01
                    CP:  1.21D+00  1.78D+00  1.67D+00  1.82D+00  1.41D+00
 E= -2747.34226858929     Delta-E=       -0.000000150859 Rises=F Damp=F
 DIIS: error= 2.62D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.34226858929     IErMin=11 ErrMin= 2.62D-06
 ErrMax= 2.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04-0.140D-02 0.759D-03 0.288D-02 0.755D-02 0.463D-02
 Coeff-Com: -0.324D-01-0.923D-01-0.846D-01 0.311D+00 0.883D+00
 Coeff:      0.245D-04-0.140D-02 0.759D-03 0.288D-02 0.755D-02 0.463D-02
 Coeff:     -0.324D-01-0.923D-01-0.846D-01 0.311D+00 0.883D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=9.21D-06 MaxDP=1.55D-03 DE=-1.51D-07 OVMax= 2.69D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  8.71D-01  1.17D+00  4.54D-01  7.93D-01  8.08D-01
                    CP:  1.22D+00  1.81D+00  1.75D+00  2.07D+00  1.70D+00
                    CP:  1.38D+00
 E= -2747.34226863374     Delta-E=       -0.000000044453 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.34226863374     IErMin=12 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 3.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.767D-07 0.822D-03-0.136D-02-0.254D-02-0.483D-02 0.104D-01
 Coeff-Com:  0.249D-01 0.423D-02-0.109D+00-0.152D+00 0.168D+00 0.106D+01
 Coeff:      0.767D-07 0.822D-03-0.136D-02-0.254D-02-0.483D-02 0.104D-01
 Coeff:      0.249D-01 0.423D-02-0.109D+00-0.152D+00 0.168D+00 0.106D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=1.06D-03 DE=-4.45D-08 OVMax= 1.39D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.46D-07    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.10D-01
                    CP:  1.22D+00  1.82D+00  1.77D+00  2.19D+00  1.91D+00
                    CP:  1.65D+00  1.57D+00
 E= -2747.34226864434     Delta-E=       -0.000000010596 Rises=F Damp=F
 DIIS: error= 5.52D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.34226864434     IErMin=13 ErrMin= 5.52D-07
 ErrMax= 5.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 6.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05 0.428D-03-0.473D-03-0.111D-02-0.239D-02 0.178D-02
 Coeff-Com:  0.116D-01 0.169D-01-0.141D-01-0.911D-01-0.104D+00 0.277D+00
 Coeff-Com:  0.905D+00
 Coeff:     -0.382D-05 0.428D-03-0.473D-03-0.111D-02-0.239D-02 0.178D-02
 Coeff:      0.116D-01 0.169D-01-0.141D-01-0.911D-01-0.104D+00 0.277D+00
 Coeff:      0.905D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=2.56D-04 DE=-1.06D-08 OVMax= 5.28D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.21D+00  1.97D+00
                    CP:  1.76D+00  1.80D+00  1.26D+00
 E= -2747.34226864589     Delta-E=       -0.000000001553 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.34226864589     IErMin=14 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05-0.572D-04 0.159D-03 0.224D-03 0.366D-03-0.188D-02
 Coeff-Com: -0.199D-02 0.436D-02 0.197D-01 0.778D-02-0.694D-01-0.168D+00
 Coeff-Com:  0.269D+00 0.939D+00
 Coeff:     -0.106D-05-0.572D-04 0.159D-03 0.224D-03 0.366D-03-0.188D-02
 Coeff:     -0.199D-02 0.436D-02 0.197D-01 0.778D-02-0.694D-01-0.168D+00
 Coeff:      0.269D+00 0.939D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=7.30D-07 MaxDP=9.72D-05 DE=-1.55D-09 OVMax= 2.77D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.98D+00
                    CP:  1.81D+00  1.97D+00  1.51D+00  1.44D+00
 E= -2747.34226864640     Delta-E=       -0.000000000507 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.34226864640     IErMin=15 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 2.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-06-0.127D-03 0.188D-03 0.356D-03 0.727D-03-0.129D-02
 Coeff-Com: -0.355D-02-0.193D-02 0.120D-01 0.252D-01-0.774D-02-0.145D+00
 Coeff-Com: -0.767D-01 0.439D+00 0.758D+00
 Coeff:      0.393D-06-0.127D-03 0.188D-03 0.356D-03 0.727D-03-0.129D-02
 Coeff:     -0.355D-02-0.193D-02 0.120D-01 0.252D-01-0.774D-02-0.145D+00
 Coeff:     -0.767D-01 0.439D+00 0.758D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=5.09D-05 DE=-5.07D-10 OVMax= 1.08D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.99D+00
                    CP:  1.81D+00  2.04D+00  1.67D+00  1.70D+00  1.35D+00
 E= -2747.34226864645     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 6.97D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.34226864645     IErMin=16 ErrMin= 6.97D-08
 ErrMax= 6.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-06-0.306D-04 0.327D-04 0.689D-04 0.165D-03-0.265D-04
 Coeff-Com: -0.706D-03-0.170D-02-0.673D-03 0.753D-02 0.150D-01-0.128D-01
 Coeff-Com: -0.919D-01-0.702D-01 0.275D+00 0.881D+00
 Coeff:      0.344D-06-0.306D-04 0.327D-04 0.689D-04 0.165D-03-0.265D-04
 Coeff:     -0.706D-03-0.170D-02-0.673D-03 0.753D-02 0.150D-01-0.128D-01
 Coeff:     -0.919D-01-0.702D-01 0.275D+00 0.881D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=2.74D-05 DE=-5.73D-11 OVMax= 4.57D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.99D+00
                    CP:  1.80D+00  2.07D+00  1.74D+00  1.88D+00  1.65D+00
                    CP:  1.59D+00
 E= -2747.34226864650     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.34226864650     IErMin=17 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 2.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-07 0.248D-04-0.408D-04-0.785D-04-0.147D-03 0.371D-03
 Coeff-Com:  0.796D-03-0.185D-03-0.405D-02-0.425D-02 0.884D-02 0.372D-01
 Coeff-Com: -0.115D-01-0.159D+00-0.134D+00 0.366D+00 0.900D+00
 Coeff:      0.216D-07 0.248D-04-0.408D-04-0.785D-04-0.147D-03 0.371D-03
 Coeff:      0.796D-03-0.185D-03-0.405D-02-0.425D-02 0.884D-02 0.372D-01
 Coeff:     -0.115D-01-0.159D+00-0.134D+00 0.366D+00 0.900D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=2.76D-05 DE=-4.27D-11 OVMax= 2.41D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.99D+00
                    CP:  1.80D+00  2.08D+00  1.77D+00  2.00D+00  1.92D+00
                    CP:  1.97D+00  1.40D+00
 E= -2747.34226864645     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.34226864650     IErMin=18 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-13 BMatP= 6.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-07 0.120D-04-0.160D-04-0.326D-04-0.688D-04 0.751D-04
 Coeff-Com:  0.340D-03 0.363D-03-0.694D-03-0.253D-02-0.176D-02 0.945D-02
 Coeff-Com:  0.188D-01-0.120D-01-0.890D-01-0.116D+00 0.160D+00 0.103D+01
 Coeff:     -0.648D-07 0.120D-04-0.160D-04-0.326D-04-0.688D-04 0.751D-04
 Coeff:      0.340D-03 0.363D-03-0.694D-03-0.253D-02-0.176D-02 0.945D-02
 Coeff:      0.188D-01-0.120D-01-0.890D-01-0.116D+00 0.160D+00 0.103D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=5.58D-08 MaxDP=8.51D-06 DE= 5.00D-11 OVMax= 1.18D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.99D+00
                    CP:  1.80D+00  2.09D+00  1.79D+00  2.03D+00  2.01D+00
                    CP:  2.22D+00  1.68D+00  1.33D+00
 E= -2747.34226864652     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 5.77D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.34226864652     IErMin=19 ErrMin= 5.77D-09
 ErrMax= 5.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 8.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-07-0.237D-05 0.458D-05 0.811D-05 0.157D-04-0.601D-04
 Coeff-Com: -0.851D-04 0.125D-03 0.644D-03 0.299D-03-0.210D-02-0.529D-02
 Coeff-Com:  0.658D-02 0.283D-01 0.842D-02-0.979D-01-0.146D+00 0.198D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.146D-07-0.237D-05 0.458D-05 0.811D-05 0.157D-04-0.601D-04
 Coeff:     -0.851D-04 0.125D-03 0.644D-03 0.299D-03-0.210D-02-0.529D-02
 Coeff:      0.658D-02 0.283D-01 0.842D-02-0.979D-01-0.146D+00 0.198D+00
 Coeff:      0.101D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=3.81D-06 DE=-7.19D-11 OVMax= 5.06D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  8.71D-01  1.17D+00  4.53D-01  7.94D-01  8.11D-01
                    CP:  1.22D+00  1.83D+00  1.77D+00  2.22D+00  1.99D+00
                    CP:  1.80D+00  2.09D+00  1.80D+00  2.05D+00  2.05D+00
                    CP:  2.30D+00  1.78D+00  1.54D+00  1.43D+00
 E= -2747.34226864646     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 2.78D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.34226864652     IErMin=20 ErrMin= 2.78D-09
 ErrMax= 2.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-14 BMatP= 2.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-08-0.293D-05 0.416D-05 0.815D-05 0.182D-04-0.260D-04
 Coeff-Com: -0.857D-04-0.569D-04 0.249D-03 0.589D-03 0.299D-04-0.288D-02
 Coeff-Com: -0.298D-02 0.676D-02 0.208D-01 0.834D-02-0.516D-01-0.192D+00
 Coeff-Com:  0.168D+00 0.104D+01
 Coeff:      0.999D-08-0.293D-05 0.416D-05 0.815D-05 0.182D-04-0.260D-04
 Coeff:     -0.857D-04-0.569D-04 0.249D-03 0.589D-03 0.299D-04-0.288D-02
 Coeff:     -0.298D-02 0.676D-02 0.208D-01 0.834D-02-0.516D-01-0.192D+00
 Coeff:      0.168D+00 0.104D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=9.53D-09 MaxDP=2.08D-06 DE= 6.00D-11 OVMax= 2.08D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.34226864660     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.80D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34226864660     IErMin=20 ErrMin= 1.80D-09
 ErrMax= 1.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 4.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-06-0.576D-06-0.761D-06-0.138D-05 0.937D-05 0.787D-05
 Coeff-Com: -0.306D-04-0.104D-03-0.503D-05 0.429D-03 0.800D-03-0.156D-02
 Coeff-Com: -0.522D-02 0.333D-03 0.204D-01 0.255D-01-0.648D-01-0.183D+00
 Coeff-Com:  0.111D+00 0.110D+01
 Coeff:      0.235D-06-0.576D-06-0.761D-06-0.138D-05 0.937D-05 0.787D-05
 Coeff:     -0.306D-04-0.104D-03-0.503D-05 0.429D-03 0.800D-03-0.156D-02
 Coeff:     -0.522D-02 0.333D-03 0.204D-01 0.255D-01-0.648D-01-0.183D+00
 Coeff:      0.111D+00 0.110D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=4.32D-06 DE=-1.46D-10 OVMax= 8.18D-08

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00
 E= -2747.34226864663     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 7.52D-10 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34226864663     IErMin=20 ErrMin= 7.52D-10
 ErrMax= 7.52D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-15 BMatP= 1.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.91D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.97D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.06D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.09D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.48D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.379D-05-0.437D-05 0.132D-04-0.372D-05-0.130D-03-0.162D-03
 Coeff-Com:  0.157D-04 0.781D-03 0.393D-02 0.389D-02-0.726D-02-0.322D-01
 Coeff-Com: -0.624D-01 0.146D+00 0.948D+00
 Coeff:     -0.379D-05-0.437D-05 0.132D-04-0.372D-05-0.130D-03-0.162D-03
 Coeff:      0.157D-04 0.781D-03 0.393D-02 0.389D-02-0.726D-02-0.322D-01
 Coeff:     -0.624D-01 0.146D+00 0.948D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.173 Goal=   None    Shift=    0.000
 RMSDP=4.44D-09 MaxDP=9.16D-07 DE=-3.09D-11 OVMax= 4.30D-08

 SCF Done:  E(UBHandHLYP) =  -2747.34226865     A.U. after   22 cycles
            NFock= 22  Conv=0.44D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7585 S= 0.5042
 <L.S>= 0.000000000000E+00
 KE= 2.739656074780D+03 PE=-9.638564669797D+03 EE= 2.589440734925D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7585,   after     0.7500
 Leave Link  502 at Fri Jul 23 17:07:58 2021, MaxMem=  4294967296 cpu:      2939.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10348453D+03


 **** Warning!!: The largest beta MO coefficient is  0.10069675D+03

 Leave Link  801 at Fri Jul 23 17:07:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 17:08:01 2021, MaxMem=  4294967296 cpu:        37.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 17:08:01 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 17:12:17 2021, MaxMem=  4294967296 cpu:      4064.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D+02 3.06D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.97D+01 5.12D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 6.17D-01 1.15D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.30D-03 7.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.65D-05 9.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.21D-07 5.62D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 8.39D-09 5.73D-06.
     42 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.51D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 6.00D-13 4.52D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.14D-15 4.76D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.49D-15 3.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   638 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      126.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 18:58:04 2021, MaxMem=  4294967296 cpu:     17372.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 18:58:05 2021, MaxMem=  4294967296 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 18:58:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 19:03:16 2021, MaxMem=  4294967296 cpu:      3416.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.26304483D-01-8.10990755D-01 2.76679626D+00
 Polarizability= 1.63594585D+02 2.19442619D+00 1.08122348D+02
                -6.80111790D-01 1.34454790D+00 1.06403009D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000121753    0.000702369   -0.000742146
      2        6           0.000201657   -0.000185179    0.000488649
      3        1           0.000034294    0.000022619   -0.000004453
      4        1          -0.000058478    0.000022307    0.000067271
      5        1           0.000124039   -0.000164206    0.000068148
      6        7          -0.004609251    0.003505057    0.000418033
      7        1          -0.000800541    0.000795729   -0.001256306
      8        1          -0.000846477    0.000148336   -0.000471320
      9        6          -0.001197404   -0.002947619   -0.004181246
     10        1          -0.000646789   -0.000736588   -0.000051318
     11        8           0.000478754    0.001336879    0.000823828
     12        1           0.000016623    0.000068771    0.000019508
     13        8          -0.001392284    0.000426761    0.005034618
     14        1           0.014234023   -0.008143367   -0.006408676
     15        6           0.050537054    0.014442545   -0.021118148
     16        7           0.002121642    0.002106311    0.001657293
     17        1           0.007399528   -0.006484272   -0.000355182
     18        1           0.000782043    0.000138997   -0.001008514
     19        8           0.008194613    0.000003659   -0.004285999
     20        6          -0.006073909   -0.008094156   -0.003886013
     21        1          -0.005082400   -0.000250398    0.004357657
     22        6           0.003920888   -0.001823369    0.005153417
     23        1          -0.002121897   -0.001708306    0.000187566
     24        8          -0.002244165    0.000745274    0.000605142
     25        1          -0.000234700    0.002219177   -0.003664939
     26        1          -0.000094313    0.000480838   -0.000318787
     27       29          -0.004888714   -0.002470549   -0.006744530
     28       17          -0.057875586    0.005842382    0.035616446
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.057875586 RMS     0.010223438
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 19:03:16 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.041023551 RMS     0.006199402
 Search for a local minimum.
 Step number   6 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61994D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.05D-02 DEPred=-5.47D-02 R= 9.23D-01
 TightC=F SS=  1.41D+00  RLast= 9.51D-01 DXNew= 1.4270D+00 2.8538D+00
 Trust test= 9.23D-01 RLast= 9.51D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00202   0.00028   0.00086   0.00219   0.00256
     Eigenvalues ---    0.00267   0.00303   0.00421   0.00563   0.00753
     Eigenvalues ---    0.01124   0.01151   0.01526   0.01999   0.02461
     Eigenvalues ---    0.02684   0.02797   0.03129   0.03572   0.03822
     Eigenvalues ---    0.04375   0.04487   0.04536   0.04719   0.04885
     Eigenvalues ---    0.05018   0.05244   0.05514   0.05809   0.05987
     Eigenvalues ---    0.06052   0.06574   0.07412   0.08285   0.08751
     Eigenvalues ---    0.09450   0.13184   0.13594   0.13802   0.14593
     Eigenvalues ---    0.15416   0.15716   0.15740   0.16232   0.16434
     Eigenvalues ---    0.16594   0.17438   0.18424   0.19501   0.20734
     Eigenvalues ---    0.20856   0.22150   0.22944   0.25701   0.30408
     Eigenvalues ---    0.31248   0.31501   0.31578   0.33312   0.33469
     Eigenvalues ---    0.34542   0.36007   0.36236   0.36854   0.38159
     Eigenvalues ---    0.38269   0.39917   0.47546   0.48238   0.48489
     Eigenvalues ---    0.48556   0.48634   0.49092   0.56712   0.56799
     Eigenvalues ---    0.89987   0.94145   2.46597
 Eigenvalue     1 is  -2.02D-03 should be greater than     0.000000 Eigenvector:
                          D24       D25       D27       D26       D13
   1                    0.42736   0.37372  -0.36767  -0.34091  -0.22574
                          D12       D11       D15       D10       D14
   1                   -0.22336  -0.20700  -0.20591  -0.20461  -0.20352
 RFO step:  Lambda=-1.97213887D-02 EMin=-2.02306499D-03
 Quartic linear search produced a step of  0.53590.
 Iteration  1 RMS(Cart)=  0.14265051 RMS(Int)=  0.03080135
 Iteration  2 RMS(Cart)=  0.11007686 RMS(Int)=  0.00906616
 Iteration  3 RMS(Cart)=  0.01157427 RMS(Int)=  0.00802645
 Iteration  4 RMS(Cart)=  0.00006473 RMS(Int)=  0.00802639
 Iteration  5 RMS(Cart)=  0.00000048 RMS(Int)=  0.00802639
 ITry= 1 IFail=0 DXMaxC= 7.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88660   0.00009   0.00043  -0.00108  -0.00065   2.88595
    R2        2.05241   0.00001   0.00000   0.00023   0.00023   2.05265
    R3        2.05260  -0.00002   0.00004  -0.00018  -0.00013   2.05247
    R4        2.05004   0.00001  -0.00002  -0.00005  -0.00007   2.04998
    R5        2.77607  -0.00227   0.00424  -0.01015  -0.00591   2.77016
    R6        2.88409   0.00516   0.00193  -0.00538  -0.00345   2.88064
    R7        2.05976   0.00003  -0.00047   0.00224   0.00177   2.06153
    R8        1.90840  -0.00001  -0.00012   0.00039   0.00027   1.90867
    R9        1.90473   0.00053   0.00038   0.00078   0.00116   1.90589
   R10        2.49783  -0.00052   0.00188  -0.00159   0.00029   2.49812
   R11        2.26498   0.00842  -0.00106   0.00192   0.00086   2.26584
   R12        1.80889   0.00000  -0.00010  -0.00003  -0.00013   1.80876
   R13        4.28696   0.00413   0.02217   0.05207   0.07424   4.36120
   R14        2.22441   0.00348  -0.19847  -0.02133  -0.17946   2.04495
   R15        2.77939   0.02603   0.17972   0.07203   0.29949   3.07888
   R16        2.07567  -0.00143   0.00526  -0.01657  -0.01130   2.06436
   R17        2.84928   0.00553  -0.00833   0.02500   0.01298   2.86227
   R18        2.03876   0.00080  -0.00334   0.00789   0.00455   2.04330
   R19        4.56326   0.04102   0.19372   0.24957   0.39708   4.96034
   R20        1.90284   0.00010  -0.00024   0.00053   0.00029   1.90314
   R21        2.73564  -0.00067  -0.00392   0.00247  -0.00144   2.73420
   R22        1.90370  -0.00017  -0.00067   0.00021  -0.00046   1.90323
   R23        2.27469   0.00091  -0.00418   0.00124  -0.00474   2.26995
   R24        3.86270   0.00839   0.04199   0.02269   0.06613   3.92883
   R25        2.91567  -0.00174   0.00814  -0.02052  -0.01521   2.90046
   R26        2.06678   0.00089  -0.00034   0.00132   0.00098   2.06776
   R27        2.49325  -0.00240   0.00157  -0.00609  -0.00452   2.48873
   R28        1.80855   0.00006  -0.00035   0.00093   0.00058   1.80914
   R29        4.43186   0.00925   0.05103   0.01865   0.07341   4.50527
    A1        1.92859  -0.00005  -0.00166   0.00432   0.00265   1.93124
    A2        1.92264  -0.00003   0.00020  -0.00039  -0.00019   1.92244
    A3        1.94434   0.00001  -0.00105   0.00406   0.00301   1.94735
    A4        1.90198   0.00005   0.00100  -0.00298  -0.00198   1.90000
    A5        1.88798  -0.00004  -0.00010  -0.00118  -0.00130   1.88669
    A6        1.87691   0.00006   0.00174  -0.00420  -0.00246   1.87445
    A7        1.93184  -0.00196  -0.00153  -0.00822  -0.00972   1.92212
    A8        1.89561  -0.00282  -0.00714   0.03181   0.02473   1.92034
    A9        1.91087   0.00163  -0.00009  -0.00186  -0.00185   1.90902
   A10        1.90134   0.00776   0.00868  -0.01306  -0.00437   1.89697
   A11        1.91947  -0.00262  -0.00385   0.01404   0.01009   1.92956
   A12        1.90432  -0.00198   0.00404  -0.02288  -0.01884   1.88548
   A13        1.91409   0.00007  -0.00493   0.01614   0.01121   1.92530
   A14        1.92018  -0.00147  -0.00247  -0.00868  -0.01116   1.90902
   A15        1.85660  -0.00025  -0.00404   0.00259  -0.00146   1.85514
   A16        2.04278  -0.01161  -0.00403  -0.00360  -0.00825   2.03453
   A17        2.13168   0.02379   0.00240   0.01591   0.01769   2.14937
   A18        2.10575  -0.01216   0.00052  -0.00659  -0.00670   2.09905
   A19        1.98467  -0.00006  -0.00099   0.00304   0.00205   1.98672
   A20        1.95397   0.03093  -0.00893   0.02251   0.01359   1.96756
   A21        1.53676   0.00904   0.06618   0.13085   0.22337   1.76013
   A22        2.05929  -0.00830  -0.17801   0.06943  -0.13771   1.92158
   A23        1.97024  -0.00060   0.08239  -0.11738  -0.04427   1.92597
   A24        1.89433   0.00121   0.01148   0.00833   0.02348   1.91781
   A25        1.91849  -0.00127  -0.00227  -0.00294  -0.00387   1.91463
   A26        2.01097   0.00355   0.05998   0.01515   0.06022   2.07119
   A27        2.01853   0.00215   0.03823  -0.03967  -0.01081   2.00772
   A28        1.82268  -0.00262  -0.05851  -0.02700  -0.07006   1.75262
   A29        1.80001  -0.00296  -0.04813   0.04567  -0.00174   1.79827
   A30        1.94833   0.00034   0.00728  -0.00639   0.00086   1.94920
   A31        1.87196   0.00007   0.00125   0.00454   0.00572   1.87769
   A32        1.95732   0.00069   0.00177  -0.00066   0.00107   1.95839
   A33        2.05765   0.00878   0.05217  -0.01139   0.03508   2.09273
   A34        1.94139   0.00122   0.01534  -0.01507  -0.00015   1.94124
   A35        1.97440  -0.00291   0.00989  -0.01461  -0.00820   1.96620
   A36        1.82218   0.00143  -0.02586   0.02983   0.00624   1.82841
   A37        1.89089   0.00051  -0.00205   0.00462   0.00317   1.89406
   A38        1.98683  -0.00178   0.00025  -0.00939  -0.00980   1.97703
   A39        1.84744   0.00141   0.00188   0.00532   0.00861   1.85606
   A40        2.15933  -0.00072   0.00162  -0.00672  -0.01219   2.14714
   A41        2.08561  -0.00045   0.00366  -0.00300   0.00399   2.08960
   A42        2.03798   0.00121  -0.00466   0.00976   0.00844   2.04643
   A43        1.99639  -0.00095   0.00273  -0.00588  -0.00315   1.99323
   A44        1.60856   0.00501   0.01971   0.01921   0.03706   1.64563
   A45        1.71426  -0.00111  -0.02198   0.03120   0.00922   1.72348
   A46        1.72425  -0.00482  -0.05837   0.01227  -0.04153   1.68272
   A47        1.84680  -0.00795  -0.13625   0.00120  -0.11888   1.72792
   A48        1.63822  -0.00108   0.03765  -0.05170  -0.02405   1.61418
    D1        1.02774   0.00330   0.00159   0.00519   0.00677   1.03451
    D2       -1.05883  -0.00327  -0.00368   0.00626   0.00261  -1.05623
    D3       -3.13664  -0.00016  -0.00428   0.01619   0.01188  -3.12476
    D4       -1.07482   0.00329   0.00128   0.00637   0.00765  -1.06718
    D5        3.12179  -0.00328  -0.00399   0.00744   0.00348   3.12527
    D6        1.04398  -0.00017  -0.00459   0.01737   0.01276   1.05674
    D7        3.12698   0.00323  -0.00036   0.00928   0.00892   3.13590
    D8        1.04040  -0.00334  -0.00562   0.01035   0.00476   1.04516
    D9       -1.03740  -0.00023  -0.00623   0.02028   0.01404  -1.02337
   D10        2.62917  -0.00133  -0.04019   0.18846   0.14828   2.77745
   D11        0.59285  -0.00021  -0.03084   0.18090   0.15007   0.74292
   D12       -1.57089  -0.00113  -0.04443   0.21440   0.17000  -1.40089
   D13        2.67598  -0.00001  -0.03508   0.20684   0.17179   2.84777
   D14        0.51545  -0.00036  -0.03651   0.18688   0.15034   0.66579
   D15       -1.52087   0.00076  -0.02715   0.17932   0.15213  -1.36874
   D16       -1.33652  -0.00169  -0.03983   0.12186   0.08199  -1.25453
   D17        1.72276  -0.00205  -0.05950   0.20060   0.14125   1.86401
   D18        2.84112  -0.00224  -0.03894   0.12056   0.08158   2.92271
   D19       -0.38278  -0.00260  -0.05861   0.19930   0.14084  -0.24194
   D20        0.74539  -0.00252  -0.04175   0.12498   0.08302   0.82842
   D21       -2.47851  -0.00288  -0.06142   0.20372   0.14228  -2.33623
   D22       -0.11196   0.00067  -0.01522   0.05677   0.04123  -0.07073
   D23        3.11065  -0.00078   0.00409  -0.02185  -0.01744   3.09321
   D24        0.15252  -0.00228   0.11035  -0.47577  -0.36548  -0.21296
   D25       -3.07430  -0.00254   0.08987  -0.39406  -0.30413   2.90476
   D26       -2.48339   0.00068  -0.03686   0.35840   0.32369  -2.15970
   D27        2.06830   0.00487   0.02022   0.34113   0.35920   2.42750
   D28        0.55123   0.00582   0.01020   0.14140   0.15409   0.70532
   D29       -1.58171   0.00636  -0.00495   0.15729   0.15601  -1.42570
   D30        2.70131   0.00524   0.00309   0.14044   0.14608   2.84738
   D31       -1.15757  -0.00237  -0.01362  -0.04978  -0.06062  -1.21819
   D32        2.99268  -0.00182  -0.02878  -0.03389  -0.05871   2.93398
   D33        0.99251  -0.00294  -0.02074  -0.05074  -0.06864   0.92388
   D34        2.96078  -0.00323  -0.04428  -0.02367  -0.06644   2.89434
   D35        0.82785  -0.00268  -0.05943  -0.00777  -0.06452   0.76332
   D36       -1.17233  -0.00381  -0.05139  -0.02463  -0.07445  -1.24678
   D37        0.99601   0.00096   0.03123  -0.04292  -0.01825   0.97776
   D38       -1.13693   0.00151   0.01608  -0.02703  -0.01634  -1.15326
   D39       -3.13710   0.00039   0.02412  -0.04388  -0.02627   3.11982
   D40        2.09450   0.00066  -0.01072  -0.00825  -0.01649   2.07800
   D41        0.01840  -0.00103  -0.02259  -0.00857  -0.02861  -0.01021
   D42       -2.09817  -0.00100  -0.01032   0.02717   0.01173  -2.08644
   D43        0.56330   0.00210  -0.01102   0.03275   0.02367   0.58696
   D44        2.74387  -0.00042   0.00995   0.00731   0.01540   2.75928
   D45       -1.48934   0.00061   0.01108   0.01138   0.02233  -1.46701
   D46        2.66455   0.00291  -0.00318   0.03362   0.03240   2.69695
   D47       -1.43806   0.00039   0.01779   0.00817   0.02414  -1.41392
   D48        0.61191   0.00142   0.01892   0.01225   0.03107   0.64298
   D49       -0.20357  -0.00119  -0.00133   0.00603   0.00267  -0.20089
   D50        2.91289   0.00081   0.01659   0.00810   0.02179   2.93469
   D51       -2.57805  -0.00243   0.02893  -0.10159  -0.07227  -2.65033
   D52       -0.85606  -0.00305   0.00740  -0.06608  -0.06084  -0.91691
   D53        1.55263   0.00233   0.04104   0.04732   0.08503   1.63766
   D54       -1.56446   0.00040   0.02331   0.04546   0.06641  -1.49806
   D55       -0.60828   0.00240   0.01649   0.07330   0.08851  -0.51977
   D56        2.55782   0.00046  -0.00124   0.07143   0.06988   2.62770
   D57       -2.74561   0.00342   0.01623   0.07886   0.09345  -2.65216
   D58        0.42049   0.00149  -0.00149   0.07700   0.07482   0.49531
   D59        3.09837  -0.00112  -0.00994  -0.00026  -0.00977   3.08859
   D60       -0.06664   0.00072   0.00694   0.00145   0.00797  -0.05867
   D61        2.70147  -0.00333   0.00412  -0.09528  -0.09182   2.60965
   D62        2.38410   0.00155  -0.00497   0.05637   0.05358   2.43768
   D63        1.06969  -0.00754  -0.00113  -0.12194  -0.12439   0.94530
   D64        0.75232  -0.00265  -0.01022   0.02971   0.02101   0.77334
         Item               Value     Threshold  Converged?
 Maximum Force            0.041024     0.000450     NO 
 RMS     Force            0.006199     0.000300     NO 
 Maximum Displacement     0.717557     0.001800     NO 
 RMS     Displacement     0.225574     0.001200     NO 
 Predicted change in Energy=-2.809468D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 19:03:23 2021, MaxMem=  4294967296 cpu:        74.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.484570   -0.413036   -1.627250
      2          6           0       -3.296022    0.425827   -0.365097
      3          1           0       -2.567472   -0.937837   -1.878994
      4          1           0       -3.764999    0.223737   -2.461241
      5          1           0       -4.271107   -1.149695   -1.502806
      6          7           0       -2.222569    1.403877   -0.565092
      7          1           0       -2.312053    2.162659    0.095506
      8          1           0       -2.310912    1.814952   -1.481822
      9          6           0       -2.925169   -0.473244    0.808714
     10          1           0       -4.232674    0.929461   -0.121920
     11          8           0       -3.885903   -1.242811    1.290693
     12          1           0       -4.738092   -1.101420    0.878466
     13          8           0       -1.822002   -0.519524    1.276211
     14          1           0        2.470002    1.609746    0.952879
     15          6           0        3.291241    1.078346    0.490053
     16          7           0        1.850001    1.107614   -1.483861
     17          1           0        3.926360    1.911302    0.179931
     18          1           0        2.063942    2.090925   -1.444201
     19          8           0        0.967410   -1.149820   -0.202954
     20          6           0        2.801684    0.322610   -0.727875
     21          1           0        3.810879    0.477093    1.223276
     22          6           0        2.150052   -1.019714   -0.368253
     23          1           0        1.822657    0.841105   -2.454723
     24          8           0        2.946504   -2.059961   -0.234131
     25          1           0        3.708962    0.083429   -1.290846
     26          1           0        3.866155   -1.877749   -0.427949
     27         29           0       -0.248231    0.529498   -0.046271
     28         17           0        1.007039    1.607718    1.670006
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527178   0.000000
     3  H    1.086213   2.163850   0.000000
     4  H    1.086121   2.157451   1.767013   0.000000
     5  H    1.084800   2.174268   1.757490   1.749587   0.000000
     6  N    2.453977   1.465906   2.707198   2.714259   3.405370
     7  H    3.313140   2.048642   3.684693   3.522418   4.167035
     8  H    2.522410   2.036463   2.793101   2.367614   3.554143
     9  C    2.500096   1.524367   2.750921   3.447275   2.759032
    10  H    2.151273   1.090916   3.057287   2.487808   2.496240
    11  O    3.060064   2.423625   3.446474   4.030185   2.821470
    12  H    2.885100   2.441004   3.513109   3.722444   2.427110
    13  O    3.347471   2.400066   3.268949   4.277408   3.757414
    14  H    6.797473   6.032061   6.315523   7.242408   7.686836
    15  C    7.253883   6.674511   6.633393   7.696169   8.131713
    16  N    5.548927   5.310181   4.884063   5.767559   6.524091
    17  H    7.974355   7.393679   7.384215   8.305460   8.910655
    18  H    6.090100   5.715438   5.550896   6.204620   7.116031
    19  O    4.731976   4.548165   3.917836   5.420536   5.397376
    20  C    6.392734   6.109360   5.633972   6.792323   7.265850
    21  H    7.882982   7.282417   7.232529   8.428154   8.683113
    22  C    5.805351   5.634654   4.954198   6.396452   6.521916
    23  H    5.515817   5.544354   4.771722   5.621662   6.481002
    24  O    6.783205   6.720523   5.862480   7.430987   7.384581
    25  H    7.218487   7.074182   6.386121   7.566347   8.077563
    26  H    7.590578   7.523776   6.661872   8.172211   8.240171
    27  Cu   3.723138   3.066175   3.300125   4.277058   4.596163
    28  Cl   5.927048   4.904574   5.643791   6.461807   6.747509
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010023   0.000000
     8  H    1.008554   1.615198   0.000000
     9  C    2.429933   2.798672   3.295407   0.000000
    10  H    2.112343   2.292779   2.515271   2.131486   0.000000
    11  O    3.635323   3.937347   4.417844   1.321948   2.614286
    12  H    3.832523   4.141607   4.468488   1.919938   2.319634
    13  O    2.692642   2.971250   3.646307   1.199029   3.140966
    14  H    4.936277   4.889667   5.369080   5.785110   6.822304
    15  C    5.623291   5.720866   5.984564   6.415039   7.550230
    16  N    4.185419   4.574955   4.220608   5.527862   6.235828
    17  H    6.214649   6.244045   6.455561   7.281819   8.223439
    18  H    4.429339   4.639523   4.383712   6.044983   6.537950
    19  O    4.102252   4.670811   4.601388   4.078406   5.600968
    20  C    5.141863   5.496730   5.379048   5.982586   7.086440
    21  H    6.360793   6.450062   6.825229   6.815376   8.167798
    22  C    5.003234   5.500268   5.401441   5.238488   6.678260
    23  H    4.500141   5.034480   4.356754   5.909263   6.489746
    24  O    6.231134   6.752156   6.649219   6.171041   7.777521
    25  H    6.119915   6.519033   6.266860   6.980669   8.071663
    26  H    6.918124   7.400619   7.273435   7.044434   8.577011
    27  Cu   2.220749   2.635655   2.822739   2.983704   4.005181
    28  Cl   3.932884   3.715290   4.581022   4.531499   5.579034
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957157   0.000000
    13  O    2.187016   3.000064   0.000000
    14  H    6.974863   7.701466   4.802045   0.000000
    15  C    7.585525   8.329012   5.414471   1.082141   0.000000
    16  N    6.791409   7.339168   4.873314   2.564028   2.444252
    17  H    8.497863   9.199847   6.336752   1.676116   1.092414
    18  H    7.348067   7.864701   5.414393   2.478388   2.504579
    19  O    5.078806   5.807286   3.219631   3.347975   3.293201
    20  C    7.158839   7.839415   5.109210   2.142818   1.514646
    21  H    7.886892   8.700317   5.720612   1.775942   1.081270
    22  C    6.263755   7.000537   4.328010   2.960037   2.537884
    23  H    7.138522   7.610977   5.390243   3.552691   3.299201
    24  O    7.048022   7.823662   5.233807   3.886232   3.239175
    25  H    8.130513   8.801279   6.127390   2.983114   2.082295
    26  H    7.965631   8.737419   6.091311   4.002319   3.148293
    27  Cu   4.261597   4.865582   2.307848   3.090959   3.621704
    28  Cl   5.675409   6.400976   3.561420   1.629274   2.624901
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.779457   0.000000
    18  H    1.007096   2.477634   0.000000
    19  O    2.741477   4.274629   3.639437   0.000000
    20  C    1.446875   2.147778   2.045562   2.410011   0.000000
    21  H    3.401645   1.777318   3.573748   3.572995   2.202119
    22  C    2.420772   3.470825   3.292590   1.201206   1.534857
    23  H    1.007148   3.537271   1.625245   3.125011   2.051666
    24  O    3.577385   4.111265   4.412827   2.178565   2.437499
    25  H    2.131185   2.356176   2.599933   3.196955   1.094211
    26  H    3.753961   3.837975   4.475613   2.997204   2.462648
    27  Cu   2.608345   4.403154   3.120642   2.079048   3.131991
    28  Cl   3.302660   3.291644   3.323976   3.333702   3.259154
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.744402   0.000000
    23  H    4.196809   2.814816   0.000000
    24  O    3.050872   1.316981   3.822336   0.000000
    25  H    2.546795   2.120920   2.342399   2.508408   0.000000
    26  H    2.876609   1.919583   3.959276   0.957353   2.148376
    27  Cu   4.253336   2.873237   3.191601   4.116664   4.172209
    28  Cl   3.056043   3.516302   4.273911   4.564990   4.288414
                   26         27         28
    26  H    0.000000
    27  Cu   4.782122   0.000000
    28  Cl   4.972368   2.384086   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.56D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.357628    1.119086    1.400684
      2          6           0       -3.136405   -0.181783    0.631871
      3          1           0       -2.472835    1.747372    1.353176
      4          1           0       -3.580773    0.905001    2.441853
      5          1           0       -4.193076    1.682622    0.999132
      6          7           0       -1.997469   -0.913057    1.194849
      7          1           0       -2.048338   -1.889637    0.942163
      8          1           0       -2.042400   -0.878643    2.201814
      9          6           0       -2.846308    0.120849   -0.833718
     10          1           0       -4.041951   -0.788334    0.678583
     11          8           0       -3.864001    0.546259   -1.562329
     12          1           0       -4.697640    0.558939   -1.092187
     13          8           0       -1.756978    0.011425   -1.322653
     14          1           0        2.671063   -1.530033   -0.285349
     15          6           0        3.463495   -0.807105   -0.142329
     16          7           0        2.062231   -0.031428    1.704060
     17          1           0        4.157490   -1.382185    0.474941
     18          1           0        2.339793   -0.917831    2.093281
     19          8           0        1.010385    1.374734   -0.401178
     20          6           0        2.946667    0.384325    0.637116
     21          1           0        3.929405   -0.567820   -1.088276
     22          6           0        2.201753    1.392334   -0.248777
     23          1           0        2.034445    0.636376    2.457461
     24          8           0        2.925424    2.304405   -0.864298
     25          1           0        3.845960    0.894647    0.995085
     26          1           0        3.858350    2.274548   -0.651499
     27         29           0       -0.094484   -0.259652    0.254938
     28         17           0        1.198771   -1.921444   -0.863008
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8693098      0.3021836      0.2862286
 Leave Link  202 at Fri Jul 23 19:03:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1540.9738291175 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 19:03:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  3.30D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.04D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 19:03:26 2021, MaxMem=  4294967296 cpu:        24.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 19:03:26 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998960   -0.044857    0.003656   -0.007256 Ang=  -5.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7589 S= 0.5044
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.97815382808    
 Leave Link  401 at Fri Jul 23 19:04:00 2021, MaxMem=  4294967296 cpu:       366.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.17706668953    
 DIIS: error= 1.61D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17706668953     IErMin= 1 ErrMin= 1.61D-02
 ErrMax= 1.61D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D+00 BMatP= 1.23D+00
 IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.00D-02 MaxDP=8.56D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.62D-02    CP:  1.40D+00
 E= -2745.83423582118     Delta-E=        1.342830868354 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.22D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.17706668953     IErMin= 1 ErrMin= 1.61D-02
 ErrMax= 6.22D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D+01 BMatP= 1.23D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D+00 0.813D-01
 Coeff:      0.919D+00 0.813D-01
 Gap=     0.389 Goal=   None    Shift=    0.000
 Gap=     0.022 Goal=   None    Shift=    0.000
 RMSDP=1.22D-01 MaxDP=2.07D+01 DE= 1.34D+00 OVMax= 7.34D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.28D-02    CP:  7.10D-01 -1.51D-01
 E= -2747.31131327197     Delta-E=       -1.477077450792 Rises=F Damp=F
 DIIS: error= 1.44D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.31131327197     IErMin= 3 ErrMin= 1.44D-02
 ErrMax= 1.44D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-01 BMatP= 1.23D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-01 0.141D+00 0.804D+00
 Coeff:      0.546D-01 0.141D+00 0.804D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.120 Goal=   None    Shift=    0.000
 RMSDP=9.52D-03 MaxDP=1.47D+00 DE=-1.48D+00 OVMax= 4.06D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.34D-03    CP:  7.81D-01 -3.14D-02  6.99D-01
 E= -2747.36163850159     Delta-E=       -0.050325229618 Rises=F Damp=F
 DIIS: error= 1.71D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.36163850159     IErMin= 4 ErrMin= 1.71D-03
 ErrMax= 1.71D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-02 BMatP= 5.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-02 0.343D-01 0.126D+00 0.849D+00
 Coeff:     -0.874D-02 0.343D-01 0.126D+00 0.849D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.113 Goal=   None    Shift=    0.000
 RMSDP=3.32D-03 MaxDP=3.67D-01 DE=-5.03D-02 OVMax= 4.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.31D-03    CP:  8.05D-01 -5.51D-02  7.01D-01  8.25D-01
 E= -2747.36668823511     Delta-E=       -0.005049733520 Rises=F Damp=F
 DIIS: error= 8.67D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.36668823511     IErMin= 5 ErrMin= 8.67D-04
 ErrMax= 8.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-03 BMatP= 1.68D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-02 0.233D-02-0.493D-02 0.333D+00 0.674D+00
 Coeff:     -0.387D-02 0.233D-02-0.493D-02 0.333D+00 0.674D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=1.61D-03 MaxDP=2.23D-01 DE=-5.05D-03 OVMax= 1.67D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.52D-04    CP:  7.98D-01 -3.51D-02  6.61D-01  8.99D-01  6.90D-01
 E= -2747.36791140351     Delta-E=       -0.001223168403 Rises=F Damp=F
 DIIS: error= 3.79D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.36791140351     IErMin= 6 ErrMin= 3.79D-04
 ErrMax= 3.79D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-04 BMatP= 4.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-02-0.104D-02 0.176D-01 0.377D-01 0.153D+00 0.796D+00
 Coeff:     -0.247D-02-0.104D-02 0.176D-01 0.377D-01 0.153D+00 0.796D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=6.66D-04 MaxDP=1.06D-01 DE=-1.22D-03 OVMax= 1.20D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.94D-04    CP:  7.93D-01 -3.91D-02  6.87D-01  8.75D-01  6.17D-01
                    CP:  9.63D-01
 E= -2747.36817518265     Delta-E=       -0.000263779133 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.36817518265     IErMin= 7 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-04 BMatP= 7.92D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-03-0.703D-03 0.173D-01-0.320D-01-0.739D-01 0.317D+00
 Coeff-Com:  0.773D+00
 Coeff:     -0.942D-03-0.703D-03 0.173D-01-0.320D-01-0.739D-01 0.317D+00
 Coeff:      0.773D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=4.01D-04 MaxDP=5.58D-02 DE=-2.64D-04 OVMax= 1.09D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  7.89D-01 -3.91D-02  6.95D-01  8.66D-01  5.70D-01
                    CP:  1.05D+00  1.28D+00
 E= -2747.36830566875     Delta-E=       -0.000130486103 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.36830566875     IErMin= 8 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.37D-05 BMatP= 2.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-04-0.446D-03 0.303D-02-0.812D-02-0.751D-01-0.158D+00
 Coeff-Com:  0.292D+00 0.947D+00
 Coeff:     -0.286D-04-0.446D-03 0.303D-02-0.812D-02-0.751D-01-0.158D+00
 Coeff:      0.292D+00 0.947D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=3.14D-02 DE=-1.30D-04 OVMax= 1.13D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.16D-05    CP:  7.87D-01 -3.83D-02  6.97D-01  8.67D-01  5.33D-01
                    CP:  1.12D+00  1.51D+00  1.81D+00
 E= -2747.36839446327     Delta-E=       -0.000088794521 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.36839446327     IErMin= 8 ErrMin= 1.05D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.45D-05 BMatP= 7.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03-0.546D-04 0.411D-02 0.182D-01 0.657D-02-0.173D+00
 Coeff-Com: -0.274D+00 0.359D+00 0.106D+01
 Coeff:     -0.159D-03-0.546D-04 0.411D-02 0.182D-01 0.657D-02-0.173D+00
 Coeff:     -0.274D+00 0.359D+00 0.106D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=3.51D-04 MaxDP=5.39D-02 DE=-8.88D-05 OVMax= 9.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  7.84D-01 -4.01D-02  7.06D-01  8.62D-01  4.90D-01
                    CP:  1.10D+00  1.80D+00  2.65D+00  1.76D+00
 E= -2747.36845691470     Delta-E=       -0.000062451425 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.36845691470     IErMin= 8 ErrMin= 1.05D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-05 BMatP= 7.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-03-0.137D-03 0.538D-02 0.124D-01 0.295D-01-0.233D-01
 Coeff-Com: -0.207D+00-0.132D+00-0.479D-01 0.136D+01
 Coeff:     -0.361D-03-0.137D-03 0.538D-02 0.124D-01 0.295D-01-0.233D-01
 Coeff:     -0.207D+00-0.132D+00-0.479D-01 0.136D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=3.42D-04 MaxDP=5.54D-02 DE=-6.25D-05 OVMax= 9.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.22D-05    CP:  7.81D-01 -4.24D-02  7.16D-01  8.56D-01  4.58D-01
                    CP:  1.07D+00  2.02D+00  3.00D+00  2.63D+00  2.00D+00
 E= -2747.36849657964     Delta-E=       -0.000039664944 Rises=F Damp=F
 DIIS: error= 7.49D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.36849657964     IErMin=11 ErrMin= 7.49D-05
 ErrMax= 7.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-05 BMatP= 4.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-03-0.742D-04 0.413D-02 0.165D-02 0.129D-01 0.274D-01
 Coeff-Com: -0.138D-01-0.127D+00-0.561D+00 0.736D+00 0.920D+00
 Coeff:     -0.275D-03-0.742D-04 0.413D-02 0.165D-02 0.129D-01 0.274D-01
 Coeff:     -0.138D-01-0.127D+00-0.561D+00 0.736D+00 0.920D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.73D-04 MaxDP=4.55D-02 DE=-3.97D-05 OVMax= 7.37D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.51D-05    CP:  7.79D-01 -4.44D-02  7.23D-01  8.51D-01  4.33D-01
                    CP:  1.04D+00  2.17D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  2.01D+00
 E= -2747.36851329750     Delta-E=       -0.000016717860 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.36851329750     IErMin=12 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-06 BMatP= 1.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-04-0.101D-05-0.556D-03-0.180D-02-0.762D-02-0.121D-01
 Coeff-Com:  0.883D-01 0.120D+00-0.216D+00-0.436D+00 0.235D+00 0.123D+01
 Coeff:     -0.251D-04-0.101D-05-0.556D-03-0.180D-02-0.762D-02-0.121D-01
 Coeff:      0.883D-01 0.120D+00-0.216D+00-0.436D+00 0.235D+00 0.123D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=3.27D-02 DE=-1.67D-05 OVMax= 5.70D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.11D-05    CP:  7.77D-01 -4.62D-02  7.28D-01  8.48D-01  4.18D-01
                    CP:  1.00D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  2.21D+00
 E= -2747.36852008241     Delta-E=       -0.000006784912 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.36852008241     IErMin=13 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-07 BMatP= 3.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-04 0.168D-04-0.105D-02-0.763D-03-0.596D-02-0.166D-01
 Coeff-Com:  0.389D-01 0.984D-01 0.255D-01-0.360D+00-0.144D+00 0.571D+00
 Coeff-Com:  0.794D+00
 Coeff:      0.356D-04 0.168D-04-0.105D-02-0.763D-03-0.596D-02-0.166D-01
 Coeff:      0.389D-01 0.984D-01 0.255D-01-0.360D+00-0.144D+00 0.571D+00
 Coeff:      0.794D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=7.05D-05 MaxDP=1.06D-02 DE=-6.78D-06 OVMax= 2.19D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.72D-06    CP:  7.76D-01 -4.69D-02  7.30D-01  8.46D-01  4.14D-01
                    CP:  9.87D-01  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.59D+00  1.48D+00
 E= -2747.36852157572     Delta-E=       -0.000001493311 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.36852157572     IErMin=14 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 6.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-04 0.134D-04-0.455D-04 0.202D-03 0.770D-03 0.393D-03
 Coeff-Com: -0.180D-01-0.156D-01 0.660D-01 0.484D-01-0.117D+00-0.264D+00
 Coeff-Com:  0.200D+00 0.110D+01
 Coeff:      0.272D-04 0.134D-04-0.455D-04 0.202D-03 0.770D-03 0.393D-03
 Coeff:     -0.180D-01-0.156D-01 0.660D-01 0.484D-01-0.117D+00-0.264D+00
 Coeff:      0.200D+00 0.110D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=5.22D-05 MaxDP=8.74D-03 DE=-1.49D-06 OVMax= 1.99D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  7.76D-01 -4.74D-02  7.32D-01  8.45D-01  4.12D-01
                    CP:  9.79D-01  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.94D+00  1.84D+00  2.72D+00
 E= -2747.36852240232     Delta-E=       -0.000000826593 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.36852240232     IErMin=15 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-05-0.437D-05 0.360D-03 0.299D-03 0.251D-02 0.771D-02
 Coeff-Com: -0.175D-01-0.445D-01 0.155D-02 0.155D+00 0.363D-01-0.289D+00
 Coeff-Com: -0.282D+00 0.239D+00 0.119D+01
 Coeff:     -0.598D-05-0.437D-05 0.360D-03 0.299D-03 0.251D-02 0.771D-02
 Coeff:     -0.175D-01-0.445D-01 0.155D-02 0.155D+00 0.363D-01-0.289D+00
 Coeff:     -0.282D+00 0.239D+00 0.119D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=5.45D-03 DE=-8.27D-07 OVMax= 1.52D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  7.76D-01 -4.78D-02  7.33D-01  8.45D-01  4.12D-01
                    CP:  9.75D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00  3.00D+00  1.46D+00
 E= -2747.36852282485     Delta-E=       -0.000000422539 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.36852282485     IErMin=16 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-08 BMatP= 7.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.780D-05-0.404D-05-0.480D-04-0.282D-03-0.490D-03 0.226D-02
 Coeff-Com:  0.116D-01 0.230D-03-0.377D-01-0.201D-01 0.748D-01 0.120D+00
 Coeff-Com: -0.147D+00-0.574D+00 0.165D+00 0.141D+01
 Coeff:     -0.780D-05-0.404D-05-0.480D-04-0.282D-03-0.490D-03 0.226D-02
 Coeff:      0.116D-01 0.230D-03-0.377D-01-0.201D-01 0.748D-01 0.120D+00
 Coeff:     -0.147D+00-0.574D+00 0.165D+00 0.141D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=5.15D-03 DE=-4.23D-07 OVMax= 1.46D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  7.76D-01 -4.82D-02  7.33D-01  8.44D-01  4.13D-01
                    CP:  9.71D-01  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.30D+00  3.00D+00  1.78D+00
                    CP:  2.21D+00
 E= -2747.36852308084     Delta-E=       -0.000000255990 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.36852308084     IErMin=17 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-08 BMatP= 4.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-05 0.220D-05-0.280D-03-0.332D-03-0.114D-02-0.744D-03
 Coeff-Com:  0.120D-01 0.130D-01-0.135D-01-0.671D-01 0.197D-01 0.148D+00
 Coeff-Com:  0.727D-01-0.236D+00-0.490D+00 0.351D+00 0.119D+01
 Coeff:      0.316D-05 0.220D-05-0.280D-03-0.332D-03-0.114D-02-0.744D-03
 Coeff:      0.120D-01 0.130D-01-0.135D-01-0.671D-01 0.197D-01 0.148D+00
 Coeff:      0.727D-01-0.236D+00-0.490D+00 0.351D+00 0.119D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.92D-03 DE=-2.56D-07 OVMax= 8.88D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  7.76D-01 -4.83D-02  7.33D-01  8.44D-01  4.13D-01
                    CP:  9.70D-01  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  3.00D+00  1.83D+00
                    CP:  2.97D+00  2.10D+00
 E= -2747.36852318532     Delta-E=       -0.000000104479 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.36852318532     IErMin=18 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-08 BMatP= 3.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-05 0.316D-05-0.155D-03-0.125D-03-0.228D-03 0.161D-03
 Coeff-Com:  0.129D-02 0.115D-02 0.826D-02-0.133D-01-0.926D-02-0.276D-02
 Coeff-Com:  0.696D-01 0.144D+00-0.241D+00-0.386D+00 0.375D+00 0.105D+01
 Coeff:      0.794D-05 0.316D-05-0.155D-03-0.125D-03-0.228D-03 0.161D-03
 Coeff:      0.129D-02 0.115D-02 0.826D-02-0.133D-01-0.926D-02-0.276D-02
 Coeff:      0.696D-01 0.144D+00-0.241D+00-0.386D+00 0.375D+00 0.105D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=9.92D-06 MaxDP=1.30D-03 DE=-1.04D-07 OVMax= 4.46D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  7.76D-01 -4.84D-02  7.33D-01  8.44D-01  4.14D-01
                    CP:  9.70D-01  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00  3.00D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -2747.36852322900     Delta-E=       -0.000000043678 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.36852322900     IErMin=19 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.14D-09 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-05 0.190D-05 0.132D-03 0.294D-04 0.637D-03 0.174D-02
 Coeff-Com: -0.596D-02-0.119D-01 0.544D-02 0.443D-01-0.142D-02-0.103D+00
 Coeff-Com: -0.575D-01 0.164D+00 0.307D+00-0.197D+00-0.807D+00-0.779D-01
 Coeff-Com:  0.174D+01
 Coeff:      0.187D-05 0.190D-05 0.132D-03 0.294D-04 0.637D-03 0.174D-02
 Coeff:     -0.596D-02-0.119D-01 0.544D-02 0.443D-01-0.142D-02-0.103D+00
 Coeff:     -0.575D-01 0.164D+00 0.307D+00-0.197D+00-0.807D+00-0.779D-01
 Coeff:      0.174D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.20D-03 DE=-4.37D-08 OVMax= 5.16D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  7.76D-01 -4.84D-02  7.33D-01  8.44D-01  4.15D-01
                    CP:  9.69D-01  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  3.00D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00
 E= -2747.36852326066     Delta-E=       -0.000000031660 Rises=F Damp=F
 DIIS: error= 7.18D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852326066     IErMin=20 ErrMin= 7.18D-07
 ErrMax= 7.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-09 BMatP= 7.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-05-0.766D-06 0.622D-04 0.200D-04 0.132D-03 0.180D-03
 Coeff-Com: -0.769D-03-0.182D-02-0.382D-02 0.942D-02 0.419D-02-0.916D-02
 Coeff-Com: -0.314D-01-0.324D-01 0.104D+00 0.114D+00-0.172D+00-0.362D+00
 Coeff-Com:  0.143D+00 0.124D+01
 Coeff:     -0.146D-05-0.766D-06 0.622D-04 0.200D-04 0.132D-03 0.180D-03
 Coeff:     -0.769D-03-0.182D-02-0.382D-02 0.942D-02 0.419D-02-0.916D-02
 Coeff:     -0.314D-01-0.324D-01 0.104D+00 0.114D+00-0.172D+00-0.362D+00
 Coeff:      0.143D+00 0.124D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=4.15D-06 MaxDP=4.04D-04 DE=-3.17D-08 OVMax= 2.62D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.36852326949     Delta-E=       -0.000000008829 Rises=F Damp=F
 DIIS: error= 5.63D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852326949     IErMin=20 ErrMin= 5.63D-07
 ErrMax= 5.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.98D-10 BMatP= 1.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-05-0.412D-04 0.171D-04-0.220D-03-0.859D-03 0.214D-02
 Coeff-Com:  0.502D-02-0.302D-02-0.167D-01-0.420D-03 0.411D-01 0.172D-01
 Coeff-Com: -0.734D-01-0.108D+00 0.968D-01 0.319D+00-0.717D-02-0.712D+00
 Coeff-Com:  0.196D+00 0.124D+01
 Coeff:     -0.144D-05-0.412D-04 0.171D-04-0.220D-03-0.859D-03 0.214D-02
 Coeff:      0.502D-02-0.302D-02-0.167D-01-0.420D-03 0.411D-01 0.172D-01
 Coeff:     -0.734D-01-0.108D+00 0.968D-01 0.319D+00-0.717D-02-0.712D+00
 Coeff:      0.196D+00 0.124D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=4.70D-04 DE=-8.83D-09 OVMax= 1.75D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  1.00D+00
 E= -2747.36852327366     Delta-E=       -0.000000004173 Rises=F Damp=F
 DIIS: error= 4.50D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327366     IErMin=20 ErrMin= 4.50D-07
 ErrMax= 4.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-10 BMatP= 7.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-05-0.453D-05 0.583D-04 0.235D-03-0.643D-03-0.109D-02
 Coeff-Com:  0.237D-02 0.379D-02-0.815D-03-0.119D-01 0.505D-02 0.423D-01
 Coeff-Com: -0.124D-02-0.932D-01-0.514D-01 0.172D+00 0.191D+00-0.709D+00
 Coeff-Com: -0.393D+00 0.184D+01
 Coeff:     -0.951D-05-0.453D-05 0.583D-04 0.235D-03-0.643D-03-0.109D-02
 Coeff:      0.237D-02 0.379D-02-0.815D-03-0.119D-01 0.505D-02 0.423D-01
 Coeff:     -0.124D-02-0.932D-01-0.514D-01 0.172D+00 0.191D+00-0.709D+00
 Coeff:     -0.393D+00 0.184D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.73D-04 DE=-4.17D-09 OVMax= 1.58D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.00D+00  1.95D+00
 E= -2747.36852327630     Delta-E=       -0.000000002638 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327630     IErMin=20 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-10 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.462D-04 0.227D-03-0.328D-03-0.127D-02 0.111D-02
 Coeff-Com:  0.328D-02 0.776D-03-0.990D-02-0.106D-02 0.242D-01 0.186D-01
 Coeff-Com: -0.364D-01-0.773D-01 0.206D-01 0.212D+00-0.168D+00-0.445D+00
 Coeff-Com:  0.225D+00 0.123D+01
 Coeff:     -0.135D-04 0.462D-04 0.227D-03-0.328D-03-0.127D-02 0.111D-02
 Coeff:      0.328D-02 0.776D-03-0.990D-02-0.106D-02 0.242D-01 0.186D-01
 Coeff:     -0.364D-01-0.773D-01 0.206D-01 0.212D+00-0.168D+00-0.445D+00
 Coeff:      0.225D+00 0.123D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.39D-04 DE=-2.64D-09 OVMax= 6.91D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  2.34D+00  1.77D+00
 E= -2747.36852327697     Delta-E=       -0.000000000667 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327697     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-05-0.495D-04 0.202D-03 0.120D-03-0.449D-03-0.110D-02
 Coeff-Com:  0.495D-03 0.240D-02-0.131D-02-0.997D-02 0.271D-02 0.262D-01
 Coeff-Com:  0.411D-02-0.580D-01-0.131D-01 0.203D+00-0.870D-04-0.627D+00
 Coeff-Com:  0.505D+00 0.967D+00
 Coeff:     -0.660D-05-0.495D-04 0.202D-03 0.120D-03-0.449D-03-0.110D-02
 Coeff:      0.495D-03 0.240D-02-0.131D-02-0.997D-02 0.271D-02 0.262D-01
 Coeff:      0.411D-02-0.580D-01-0.131D-01 0.203D+00-0.870D-04-0.627D+00
 Coeff:      0.505D+00 0.967D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=5.26D-07 MaxDP=6.35D-05 DE=-6.67D-10 OVMax= 3.15D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  2.50D+00  1.97D+00  1.46D+00
 E= -2747.36852327712     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 4.76D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327712     IErMin=20 ErrMin= 4.76D-08
 ErrMax= 4.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-11 BMatP= 3.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-04 0.202D-04 0.151D-03-0.107D-03-0.520D-03-0.472D-03
 Coeff-Com:  0.101D-02 0.297D-03-0.213D-02-0.144D-02 0.348D-02 0.681D-02
 Coeff-Com: -0.709D-02-0.156D-01 0.615D-01 0.340D-01-0.189D+00-0.489D-01
 Coeff-Com:  0.281D+00 0.877D+00
 Coeff:     -0.292D-04 0.202D-04 0.151D-03-0.107D-03-0.520D-03-0.472D-03
 Coeff:      0.101D-02 0.297D-03-0.213D-02-0.144D-02 0.348D-02 0.681D-02
 Coeff:     -0.709D-02-0.156D-01 0.615D-01 0.340D-01-0.189D+00-0.489D-01
 Coeff:      0.281D+00 0.877D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=6.19D-05 DE=-1.50D-10 OVMax= 1.49D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.74D-08    CP:  1.00D+00  2.60D+00  1.90D+00  1.36D+00  1.69D+00
 E= -2747.36852327710     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.36852327712     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-05 0.989D-04-0.359D-04-0.284D-04-0.166D-03 0.329D-03
 Coeff-Com:  0.343D-03 0.319D-03-0.203D-02-0.296D-02 0.369D-02 0.912D-02
 Coeff-Com: -0.982D-02-0.224D-01 0.183D-01 0.918D-01-0.132D+00-0.191D+00
 Coeff-Com:  0.129D+00 0.111D+01
 Coeff:      0.558D-05 0.989D-04-0.359D-04-0.284D-04-0.166D-03 0.329D-03
 Coeff:      0.343D-03 0.319D-03-0.203D-02-0.296D-02 0.369D-02 0.912D-02
 Coeff:     -0.982D-02-0.224D-01 0.183D-01 0.918D-01-0.132D+00-0.191D+00
 Coeff:      0.129D+00 0.111D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.55D-05 DE= 1.27D-11 OVMax= 6.22D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  2.64D+00  1.93D+00  1.37D+00  1.82D+00
                    CP:  1.47D+00
 E= -2747.36852327710     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.36852327712     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-12 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-05-0.538D-04 0.115D-03 0.190D-03 0.657D-04-0.208D-03
 Coeff-Com: -0.481D-03 0.140D-03 0.123D-02-0.271D-03-0.206D-02-0.252D-02
 Coeff-Com: -0.288D-02 0.458D-02 0.312D-01-0.162D-01-0.717D-01-0.147D+00
 Coeff-Com:  0.241D+00 0.965D+00
 Coeff:     -0.591D-05-0.538D-04 0.115D-03 0.190D-03 0.657D-04-0.208D-03
 Coeff:     -0.481D-03 0.140D-03 0.123D-02-0.271D-03-0.206D-02-0.252D-02
 Coeff:     -0.288D-02 0.458D-02 0.312D-01-0.162D-01-0.717D-01-0.147D+00
 Coeff:      0.241D+00 0.965D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=9.02D-08 MaxDP=1.43D-05 DE= 5.46D-12 OVMax= 2.89D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  2.63D+00  1.98D+00  1.44D+00  1.74D+00
                    CP:  1.37D+00  1.34D+00
 E= -2747.36852327712     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 5.07D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327712     IErMin=20 ErrMin= 5.07D-09
 ErrMax= 5.07D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-05-0.221D-04 0.851D-05-0.333D-05 0.320D-04-0.504D-04
 Coeff-Com:  0.867D-05 0.404D-03 0.324D-04-0.153D-03-0.720D-04-0.136D-02
 Coeff-Com: -0.114D-03 0.369D-02 0.345D-02 0.669D-02-0.291D-01-0.157D+00
 Coeff-Com:  0.830D-01 0.109D+01
 Coeff:      0.689D-05-0.221D-04 0.851D-05-0.333D-05 0.320D-04-0.504D-04
 Coeff:      0.867D-05 0.404D-03 0.324D-04-0.153D-03-0.720D-04-0.136D-02
 Coeff:     -0.114D-03 0.369D-02 0.345D-02 0.669D-02-0.291D-01-0.157D+00
 Coeff:      0.830D-01 0.109D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=1.63D-06 DE=-2.18D-11 OVMax= 6.56D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.07D-09    CP:  1.00D+00  2.63D+00  1.97D+00  1.44D+00  1.76D+00
                    CP:  1.39D+00  1.41D+00  1.46D+00
 E= -2747.36852327709     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 4.20D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.36852327712     IErMin=20 ErrMin= 4.20D-09
 ErrMax= 4.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.66D-14 BMatP= 1.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-04-0.275D-04-0.110D-04 0.550D-04 0.464D-04 0.783D-04
 Coeff-Com: -0.412D-06-0.216D-03 0.243D-03 0.198D-02 0.135D-02-0.494D-02
 Coeff-Com: -0.132D-01 0.188D-01 0.342D-01 0.233D-01-0.189D+00-0.281D+00
 Coeff-Com:  0.455D+00 0.953D+00
 Coeff:     -0.480D-04-0.275D-04-0.110D-04 0.550D-04 0.464D-04 0.783D-04
 Coeff:     -0.412D-06-0.216D-03 0.243D-03 0.198D-02 0.135D-02-0.494D-02
 Coeff:     -0.132D-01 0.188D-01 0.342D-01 0.233D-01-0.189D+00-0.281D+00
 Coeff:      0.455D+00 0.953D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=3.02D-06 DE= 2.73D-11 OVMax= 8.15D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.84D-09    CP:  1.00D+00  2.63D+00  1.96D+00  1.43D+00  1.78D+00
                    CP:  1.41D+00  1.43D+00  1.74D+00  1.74D+00
 E= -2747.36852327713     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 2.97D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.36852327713     IErMin=20 ErrMin= 2.97D-09
 ErrMax= 2.97D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-14 BMatP= 9.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04-0.111D-04 0.236D-04 0.877D-04-0.154D-06-0.328D-03
 Coeff-Com: -0.179D-03 0.574D-03 0.814D-03-0.810D-03-0.224D-02 0.108D-02
 Coeff-Com:  0.395D-02-0.279D-02-0.293D-02 0.455D-02-0.164D-01-0.113D+00
 Coeff-Com:  0.133D+00 0.994D+00
 Coeff:     -0.121D-04-0.111D-04 0.236D-04 0.877D-04-0.154D-06-0.328D-03
 Coeff:     -0.179D-03 0.574D-03 0.814D-03-0.810D-03-0.224D-02 0.108D-02
 Coeff:      0.395D-02-0.279D-02-0.293D-02 0.455D-02-0.164D-01-0.113D+00
 Coeff:      0.133D+00 0.994D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.39D-06 DE=-4.00D-11 OVMax= 4.97D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.72D-09    CP:  1.00D+00  2.63D+00  1.95D+00  1.41D+00  1.80D+00
                    CP:  1.43D+00  1.42D+00  1.80D+00  1.97D+00  1.29D+00
 E= -2747.36852327711     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.07D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.36852327713     IErMin=20 ErrMin= 1.07D-09
 ErrMax= 1.07D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-15 BMatP= 3.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.40D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.41D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.42D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.57D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.60D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.331D-04-0.193D-03-0.286D-03 0.933D-03 0.533D-03-0.163D-02
 Coeff-Com: -0.587D-03 0.487D-03 0.186D-02 0.106D-01 0.119D-01-0.769D-01
 Coeff-Com: -0.806D-01 0.179D+00 0.955D+00
 Coeff:      0.331D-04-0.193D-03-0.286D-03 0.933D-03 0.533D-03-0.163D-02
 Coeff:     -0.587D-03 0.487D-03 0.186D-02 0.106D-01 0.119D-01-0.769D-01
 Coeff:     -0.806D-01 0.179D+00 0.955D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.73D-09 MaxDP=3.95D-07 DE= 2.00D-11 OVMax= 1.35D-07

 SCF Done:  E(UBHandHLYP) =  -2747.36852328     A.U. after   31 cycles
            NFock= 31  Conv=0.27D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7582 S= 0.5041
 <L.S>= 0.000000000000E+00
 KE= 2.739500804463D+03 PE=-9.595600535800D+03 EE= 2.567757378942D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7582,   after     0.7501
 Leave Link  502 at Fri Jul 23 19:11:03 2021, MaxMem=  4294967296 cpu:      4647.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10004508D+03


 **** Warning!!: The largest beta MO coefficient is  0.10289064D+03

 Leave Link  801 at Fri Jul 23 19:11:03 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 19:11:06 2021, MaxMem=  4294967296 cpu:        34.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 19:11:06 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 19:17:31 2021, MaxMem=  4294967296 cpu:      4202.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.90D+02 5.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D+01 6.93D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+00 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 1.34D-02 1.11D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-04 1.42D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-06 9.21D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 1.52D-08 7.52D-06.
     41 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D-10 6.52D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D-12 6.82D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.57D-14 8.23D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D-15 3.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   637 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      145.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 19:43:43 2021, MaxMem=  4294967296 cpu:     17334.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 19:43:45 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 19:43:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 19:48:51 2021, MaxMem=  4294967296 cpu:      3368.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.14651670D-01-4.19610168D-01 2.88550678D+00
 Polarizability= 2.00640493D+02-1.99199925D+01 1.22298949D+02
                -1.55006664D+01 1.04841642D+01 1.13752346D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000240629    0.000081629    0.000017447
      2        6           0.001803935    0.000200408   -0.000455115
      3        1           0.000009935    0.000021184   -0.000044826
      4        1           0.000012772   -0.000020979    0.000094227
      5        1           0.000028534   -0.000177975   -0.000054749
      6        7           0.004917709   -0.003695981    0.001466250
      7        1           0.000469741   -0.000264594   -0.000029118
      8        1           0.001160216   -0.000120901   -0.000025392
      9        6          -0.004440782   -0.000603389    0.000053654
     10        1          -0.000381679   -0.000488132   -0.000106178
     11        8           0.000698405    0.000639494    0.000629323
     12        1           0.000051965    0.000023762   -0.000046409
     13        8           0.002535962    0.000729408   -0.001437626
     14        1          -0.002526426    0.006833213    0.007264609
     15        6           0.037416749   -0.004185887   -0.023590847
     16        7          -0.001580355    0.001902730    0.001987795
     17        1           0.001930253   -0.003962590    0.000282503
     18        1           0.000748598   -0.000027236   -0.000666359
     19        8          -0.002249750   -0.003134697   -0.002015082
     20        6           0.004948487   -0.008015808   -0.004179637
     21        1          -0.001992608   -0.000814990    0.001601494
     22        6           0.007159146    0.001515041    0.000309339
     23        1          -0.001101161   -0.000939634    0.000293527
     24        8          -0.001379760    0.000259417    0.001455517
     25        1          -0.001844371    0.000277176   -0.004096454
     26        1          -0.000073418    0.000564579   -0.000109564
     27       29          -0.007154950    0.006904270    0.000528320
     28       17          -0.038926519    0.006500481    0.020873349
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.038926519 RMS     0.007312582
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 19:48:52 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.030027922 RMS     0.005098336
 Search for a local minimum.
 Step number   7 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50983D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.63D-02 DEPred=-2.81D-02 R= 9.35D-01
 TightC=F SS=  1.41D+00  RLast= 1.13D+00 DXNew= 2.4000D+00 3.3757D+00
 Trust test= 9.35D-01 RLast= 1.13D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.04195  -0.00304  -0.00114   0.00117   0.00226
     Eigenvalues ---    0.00236   0.00325   0.00389   0.00442   0.00670
     Eigenvalues ---    0.00885   0.01094   0.01190   0.01327   0.01854
     Eigenvalues ---    0.02207   0.03094   0.03162   0.03259   0.03623
     Eigenvalues ---    0.03902   0.04248   0.04393   0.04550   0.04673
     Eigenvalues ---    0.04846   0.04972   0.05322   0.05396   0.05606
     Eigenvalues ---    0.05852   0.06060   0.07880   0.08575   0.09553
     Eigenvalues ---    0.10856   0.13194   0.14510   0.14877   0.15297
     Eigenvalues ---    0.15499   0.15706   0.15933   0.16458   0.16622
     Eigenvalues ---    0.17407   0.17643   0.19192   0.20479   0.20798
     Eigenvalues ---    0.22316   0.22923   0.23809   0.25624   0.30141
     Eigenvalues ---    0.31298   0.31484   0.31825   0.33380   0.34371
     Eigenvalues ---    0.34846   0.35994   0.36209   0.36851   0.37533
     Eigenvalues ---    0.38681   0.39993   0.47630   0.47975   0.48408
     Eigenvalues ---    0.48523   0.48635   0.49488   0.56695   0.56756
     Eigenvalues ---    0.80771   0.91480   1.03503
 Eigenvalue     1 is  -4.20D-02 should be greater than     0.000000 Eigenvector:
                          R29       R15       R19       D26       A46
   1                   -0.74550   0.35021   0.25177   0.20333   0.17352
                          D51       A45       R14       A44       A29
   1                   -0.16026   0.13282  -0.11408  -0.10505   0.10460
 Eigenvalue     2 is  -3.04D-03 should be greater than     0.000000 Eigenvector:
                          D52       D64       A44       D40       A29
   1                    0.30372  -0.25292   0.24941   0.23386  -0.22399
                          R24       A33       D61       D50       D57
   1                   -0.22249   0.21883   0.17644  -0.17017  -0.16746
 Eigenvalue     3 is  -1.14D-03 should be greater than     0.000000 Eigenvector:
                          D63       D61       A26       D30       D28
   1                   -0.40680  -0.27842  -0.26483   0.21524   0.21121
                          D41       A29       D29       D64       D33
   1                    0.21076   0.21066   0.20870  -0.20387   0.19991
 RFO step:  Lambda=-4.85821996D-02 EMin=-4.19518147D-02
 Quintic linear search produced a step of  0.35041.
 Iteration  1 RMS(Cart)=  0.26163516 RMS(Int)=  0.05496487
 Iteration  2 RMS(Cart)=  0.10921146 RMS(Int)=  0.02302795
 Iteration  3 RMS(Cart)=  0.02164635 RMS(Int)=  0.01186970
 Iteration  4 RMS(Cart)=  0.00053111 RMS(Int)=  0.01186692
 Iteration  5 RMS(Cart)=  0.00000898 RMS(Int)=  0.01186692
 Iteration  6 RMS(Cart)=  0.00000073 RMS(Int)=  0.01186692
 ITry= 1 IFail=0 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88595   0.00007  -0.00023   0.00012  -0.00011   2.88584
    R2        2.05265   0.00001   0.00008   0.00056   0.00064   2.05329
    R3        2.05247  -0.00009  -0.00005   0.00008   0.00003   2.05250
    R4        2.04998   0.00009  -0.00002  -0.00041  -0.00043   2.04954
    R5        2.77016   0.00188  -0.00207   0.01334   0.01127   2.78144
    R6        2.88064  -0.00519  -0.00121  -0.00421  -0.00542   2.87522
    R7        2.06153   0.00008   0.00062  -0.00318  -0.00255   2.05898
    R8        1.90867  -0.00026   0.00009   0.00414   0.00424   1.91290
    R9        1.90589  -0.00013   0.00040   0.00208   0.00248   1.90837
   R10        2.49812  -0.00072   0.00010  -0.01043  -0.01033   2.48779
   R11        2.26584  -0.00452   0.00030   0.00024   0.00054   2.26638
   R12        1.80876  -0.00002  -0.00004   0.00042   0.00038   1.80914
   R13        4.36120  -0.00281   0.02601   0.08601   0.11202   4.47322
   R14        2.04495   0.01974  -0.06288  -0.02679  -0.02583   2.01912
   R15        3.07888   0.01290   0.10495   0.37533   0.54705   3.62593
   R16        2.06436  -0.00198  -0.00396  -0.00823  -0.01219   2.05217
   R17        2.86227   0.00560   0.00455   0.02034   0.02022   2.88248
   R18        2.04330   0.00058   0.00159   0.00829   0.00988   2.05319
   R19        4.96034   0.03003   0.13914   0.49050   0.55975   5.52010
   R20        1.90314   0.00011   0.00010   0.00256   0.00267   1.90580
   R21        2.73420   0.00093  -0.00051   0.03461   0.03411   2.76831
   R22        1.90323   0.00000  -0.00016   0.00278   0.00262   1.90585
   R23        2.26995   0.00420  -0.00166   0.01740   0.01531   2.28526
   R24        3.92883   0.00392   0.02317   0.10448   0.13557   4.06440
   R25        2.90046  -0.00236  -0.00533  -0.02117  -0.03390   2.86656
   R26        2.06776   0.00052   0.00034  -0.00656  -0.00622   2.06154
   R27        2.48873  -0.00139  -0.00158  -0.01560  -0.01719   2.47155
   R28        1.80914   0.00006   0.00020   0.00165   0.00185   1.81099
   R29        4.50527   0.00002   0.02572  -0.59433  -0.56397   3.94130
    A1        1.93124   0.00000   0.00093   0.00378   0.00471   1.93595
    A2        1.92244  -0.00008  -0.00007   0.00240   0.00233   1.92477
    A3        1.94735   0.00018   0.00106  -0.00333  -0.00227   1.94508
    A4        1.90000   0.00000  -0.00069   0.00120   0.00049   1.90049
    A5        1.88669  -0.00009  -0.00045  -0.00330  -0.00375   1.88293
    A6        1.87445  -0.00001  -0.00086  -0.00090  -0.00176   1.87269
    A7        1.92212   0.00089  -0.00341   0.00219  -0.00117   1.92095
    A8        1.92034   0.00304   0.00867   0.00393   0.01252   1.93286
    A9        1.90902  -0.00197  -0.00065  -0.00045  -0.00116   1.90786
   A10        1.89697  -0.00706  -0.00153  -0.02233  -0.02381   1.87315
   A11        1.92956   0.00345   0.00354  -0.00065   0.00290   1.93247
   A12        1.88548   0.00169  -0.00660   0.01752   0.01086   1.89635
   A13        1.92530   0.00041   0.00393  -0.01123  -0.00730   1.91800
   A14        1.90902   0.00152  -0.00391   0.00515   0.00124   1.91025
   A15        1.85514  -0.00025  -0.00051  -0.00350  -0.00401   1.85114
   A16        2.03453   0.01200  -0.00289   0.02196   0.01888   2.05342
   A17        2.14937  -0.02280   0.00620  -0.04051  -0.03449   2.11488
   A18        2.09905   0.01077  -0.00235   0.01811   0.01558   2.11463
   A19        1.98672  -0.00012   0.00072   0.00749   0.00821   1.99494
   A20        1.96756  -0.02759   0.00476  -0.04288  -0.03812   1.92943
   A21        1.76013   0.00110   0.07827   0.08031   0.17928   1.93941
   A22        1.92158   0.00413  -0.04825   0.07057  -0.01594   1.90564
   A23        1.92597  -0.00359  -0.01551  -0.05548  -0.07096   1.85501
   A24        1.91781   0.00011   0.00823  -0.01823  -0.01886   1.89895
   A25        1.91463  -0.00011  -0.00136  -0.01013  -0.01433   1.90030
   A26        2.07119   0.00138   0.02110  -0.06994  -0.06468   2.00651
   A27        2.00772  -0.00132  -0.00379  -0.05052  -0.04287   1.96485
   A28        1.75262  -0.00035  -0.02455  -0.10021  -0.12374   1.62888
   A29        1.79827   0.00024  -0.00061   0.24966   0.24854   2.04682
   A30        1.94920  -0.00030   0.00030  -0.02631  -0.02628   1.92291
   A31        1.87769   0.00019   0.00201  -0.00050   0.00099   1.87867
   A32        1.95839   0.00023   0.00037  -0.01607  -0.01596   1.94242
   A33        2.09273   0.00200   0.01229  -0.15667  -0.13065   1.96208
   A34        1.94124  -0.00108  -0.00005   0.00124  -0.00362   1.93762
   A35        1.96620  -0.00124  -0.00287  -0.00305  -0.00752   1.95868
   A36        1.82841   0.00267   0.00219   0.03903   0.04614   1.87455
   A37        1.89406   0.00055   0.00111  -0.02664  -0.02436   1.86970
   A38        1.97703  -0.00075  -0.00343  -0.01486  -0.01899   1.95804
   A39        1.85606  -0.00014   0.00302   0.00613   0.00912   1.86518
   A40        2.14714  -0.00098  -0.00427  -0.02356  -0.02902   2.11812
   A41        2.08960  -0.00018   0.00140   0.00186   0.00382   2.09342
   A42        2.04643   0.00116   0.00296   0.02177   0.02516   2.07158
   A43        1.99323  -0.00104  -0.00110  -0.01030  -0.01141   1.98183
   A44        1.64563   0.00079   0.01299  -0.16836  -0.16294   1.48268
   A45        1.72348  -0.00070   0.00323   0.00577   0.01988   1.74336
   A46        1.68272   0.00243  -0.01455   0.17031   0.15197   1.83469
   A47        1.72792  -0.00067  -0.04166  -0.01540  -0.07429   1.65363
   A48        1.61418  -0.00414  -0.00843  -0.10666  -0.11374   1.50043
    D1        1.03451  -0.00333   0.00237  -0.00367  -0.00132   1.03320
    D2       -1.05623   0.00293   0.00091   0.02010   0.02104  -1.03519
    D3       -3.12476   0.00024   0.00416  -0.00337   0.00079  -3.12396
    D4       -1.06718  -0.00328   0.00268  -0.00918  -0.00653  -1.07370
    D5        3.12527   0.00298   0.00122   0.01459   0.01583   3.14110
    D6        1.05674   0.00029   0.00447  -0.00888  -0.00442   1.05232
    D7        3.13590  -0.00333   0.00313  -0.00751  -0.00440   3.13150
    D8        1.04516   0.00293   0.00167   0.01627   0.01795   1.06312
    D9       -1.02337   0.00024   0.00492  -0.00721  -0.00229  -1.02566
   D10        2.77745   0.00047   0.05196   0.00215   0.05406   2.83151
   D11        0.74292  -0.00036   0.05259   0.00985   0.06239   0.80531
   D12       -1.40089   0.00032   0.05957  -0.00566   0.05394  -1.34695
   D13        2.84777  -0.00051   0.06020   0.00203   0.06226   2.91003
   D14        0.66579   0.00010   0.05268   0.00169   0.05439   0.72018
   D15       -1.36874  -0.00073   0.05331   0.00939   0.06271  -1.30603
   D16       -1.25453   0.00184   0.02873   0.01911   0.04776  -1.20677
   D17        1.86401   0.00080   0.04949  -0.00290   0.04658   1.91058
   D18        2.92271   0.00331   0.02859   0.02797   0.05654   2.97924
   D19       -0.24194   0.00227   0.04935   0.00596   0.05536  -0.18658
   D20        0.82842   0.00222   0.02909   0.03138   0.06048   0.88889
   D21       -2.33623   0.00118   0.04986   0.00937   0.05930  -2.27693
   D22       -0.07073  -0.00072   0.01445  -0.01439  -0.00008  -0.07081
   D23        3.09321   0.00076  -0.00611   0.00778   0.00180   3.09501
   D24       -0.21296   0.01011  -0.12807   0.15069   0.02258  -0.19038
   D25        2.90476   0.00902  -0.10657   0.12790   0.02137   2.92613
   D26       -2.15970   0.00422   0.11342   0.23387   0.34451  -1.81518
   D27        2.42750   0.00169   0.12587   0.08795   0.21660   2.64410
   D28        0.70532   0.00130   0.05399   0.11843   0.17246   0.87778
   D29       -1.42570   0.00227   0.05467   0.15438   0.21167  -1.21404
   D30        2.84738   0.00148   0.05119   0.12575   0.17686   3.02425
   D31       -1.21819  -0.00220  -0.02124  -0.00391  -0.02341  -1.24160
   D32        2.93398  -0.00123  -0.02057   0.03204   0.01579   2.94977
   D33        0.92388  -0.00203  -0.02405   0.00341  -0.01901   0.90487
   D34        2.89434  -0.00114  -0.02328   0.06276   0.03923   2.93357
   D35        0.76332  -0.00017  -0.02261   0.09870   0.07844   0.84176
   D36       -1.24678  -0.00096  -0.02609   0.07007   0.04363  -1.20314
   D37        0.97776  -0.00074  -0.00640  -0.15261  -0.16335   0.81441
   D38       -1.15326   0.00023  -0.00572  -0.11667  -0.12414  -1.27741
   D39        3.11982  -0.00056  -0.00920  -0.14529  -0.15894   2.96088
   D40        2.07800  -0.00011  -0.00578  -0.13185  -0.12446   1.95355
   D41       -0.01021  -0.00070  -0.01002   0.00111  -0.00028  -0.01049
   D42       -2.08644   0.00078   0.00411   0.00797   0.02416  -2.06228
   D43        0.58696   0.00198   0.00829   0.02182   0.03199   0.61895
   D44        2.75928   0.00008   0.00540   0.00012   0.00374   2.76302
   D45       -1.46701  -0.00019   0.00783  -0.01893  -0.01161  -1.47862
   D46        2.69695   0.00218   0.01136  -0.00897   0.00454   2.70149
   D47       -1.41392   0.00027   0.00846  -0.03067  -0.02371  -1.43763
   D48        0.64298   0.00000   0.01089  -0.04972  -0.03906   0.60392
   D49       -0.20089  -0.00167   0.00094   0.02829   0.02270  -0.17819
   D50        2.93469  -0.00065   0.00764   0.04283   0.04079   2.97547
   D51       -2.65033  -0.00302  -0.02533  -0.17181  -0.18376  -2.83408
   D52       -0.91691  -0.00340  -0.02132  -0.17115  -0.19107  -1.10798
   D53        1.63766   0.00045   0.02980   0.06006   0.07969   1.71736
   D54       -1.49806  -0.00054   0.02327   0.04591   0.06190  -1.43616
   D55       -0.51977   0.00227   0.03101   0.07983   0.10618  -0.41359
   D56        2.62770   0.00128   0.02449   0.06568   0.08838   2.71608
   D57       -2.65216   0.00294   0.03275   0.10885   0.13683  -2.51533
   D58        0.49531   0.00195   0.02622   0.09470   0.11903   0.61434
   D59        3.08859  -0.00046  -0.00342   0.00877   0.00653   3.09512
   D60       -0.05867   0.00050   0.00279   0.02234   0.02395  -0.03472
   D61        2.60965   0.00021  -0.03218  -0.24658  -0.25234   2.35730
   D62        2.43768   0.00069   0.01877  -0.05187  -0.04856   2.38912
   D63        0.94530  -0.00090  -0.04359  -0.10374  -0.11334   0.83196
   D64        0.77334  -0.00042   0.00736   0.09096   0.09044   0.86378
         Item               Value     Threshold  Converged?
 Maximum Force            0.030028     0.000450     NO 
 RMS     Force            0.005098     0.000300     NO 
 Maximum Displacement     1.315579     0.001800     NO 
 RMS     Displacement     0.354156     0.001200     NO 
 Predicted change in Energy=-5.330095D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 19:49:01 2021, MaxMem=  4294967296 cpu:        98.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.992839   -0.554931   -1.635644
      2          6           0       -3.044302    0.400601   -0.445518
      3          1           0       -2.042274   -1.080091   -1.670760
      4          1           0       -3.126606   -0.007423   -2.564102
      5          1           0       -3.781728   -1.297308   -1.582517
      6          7           0       -1.954183    1.384962   -0.540818
      7          1           0       -2.150466    2.175547    0.060122
      8          1           0       -1.913591    1.751798   -1.480825
      9          6           0       -2.858622   -0.355933    0.861442
     10          1           0       -4.013024    0.898911   -0.425124
     11          8           0       -3.827743   -1.160267    1.244812
     12          1           0       -4.599862   -1.144485    0.679025
     13          8           0       -1.854059   -0.243041    1.506786
     14          1           0        2.596058    1.331474    1.116880
     15          6           0        3.270725    0.985566    0.364019
     16          7           0        1.386677    1.204071   -1.210185
     17          1           0        3.850453    1.805868   -0.048696
     18          1           0        1.675468    2.169467   -1.168982
     19          8           0        0.687994   -1.041108    0.012064
     20          6           0        2.474316    0.331732   -0.760661
     21          1           0        3.945698    0.290576    0.855836
     22          6           0        1.846011   -0.980413   -0.331073
     23          1           0        1.126482    1.003331   -2.163674
     24          8           0        2.579104   -2.063374   -0.349385
     25          1           0        3.174761    0.099233   -1.564046
     26          1           0        3.469077   -1.917872   -0.673703
     27         29           0       -0.194831    0.903440    0.267498
     28         17           0        0.872419    1.784761    1.827678
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527118   0.000000
     3  H    1.086554   2.167424   0.000000
     4  H    1.086137   2.159087   1.767611   0.000000
     5  H    1.084570   2.172432   1.755184   1.748284   0.000000
     6  N    2.457770   1.471872   2.713119   2.721579   3.408758
     7  H    3.322758   2.050621   3.688744   3.550318   4.173727
     8  H    2.551420   2.043551   2.841166   2.395778   3.577335
     9  C    2.508595   1.521501   2.757331   3.453639   2.776913
    10  H    2.149370   1.089565   3.058090   2.486445   2.493278
    11  O    3.059497   2.430495   3.419779   4.040850   2.831022
    12  H    2.878852   2.464073   3.473744   3.739154   2.409828
    13  O    3.356927   2.375383   3.291333   4.271653   3.790933
    14  H    6.509277   5.926320   5.924585   6.934779   7.407658
    15  C    6.753075   6.393521   6.052704   7.105334   7.664047
    16  N    4.738699   4.567697   4.145749   4.865237   5.753950
    17  H    7.410966   7.047687   6.759000   7.635093   8.380483
    18  H    5.425238   5.092005   4.963166   5.453909   6.478467
    19  O    4.062000   4.027151   3.207458   4.717659   4.752552
    20  C    5.607276   5.528037   4.818829   5.893873   6.516694
    21  H    7.420623   7.110958   6.642155   7.861441   8.257121
    22  C    5.029653   5.082859   4.113814   5.537151   5.773905
    23  H    4.435742   4.550910   3.824216   4.389843   5.451716
    24  O    5.914086   6.140286   4.906121   6.456549   6.524390
    25  H    6.202608   6.326032   5.349734   6.381122   7.095309
    26  H    6.673776   6.917477   5.663125   7.122250   7.333840
    27  Cu   3.684786   2.980054   3.332310   4.176474   4.596921
    28  Cl   5.692888   4.735401   5.379766   6.204181   6.541381
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012265   0.000000
     8  H    1.009867   1.615609   0.000000
     9  C    2.411443   2.748088   3.289655   0.000000
    10  H    2.118599   2.309629   2.499909   2.136007   0.000000
    11  O    3.629999   3.917194   4.424161   1.316481   2.657674
    12  H    3.858204   4.171954   4.502162   1.920158   2.395619
    13  O    2.617842   2.833772   3.592874   1.199316   3.114074
    14  H    4.843089   4.935452   5.221271   5.715429   6.800357
    15  C    5.317698   5.558572   5.555870   6.294120   7.326887
    16  N    3.412055   3.881859   3.356340   4.974718   5.465000
    17  H    5.840646   6.013279   5.939539   7.107279   7.924553
    18  H    3.766218   4.018520   3.626711   5.572992   5.875933
    19  O    3.629406   4.290225   4.098449   3.710714   5.104350
    20  C    4.557326   5.045982   4.667863   5.616433   6.520725
    21  H    6.160918   6.430357   6.475061   6.834967   8.084070
    22  C    4.481123   5.107342   4.787641   4.893428   6.153779
    23  H    3.502827   4.130102   3.204454   5.184591   5.426600
    24  O    5.698978   6.364352   6.001666   5.826691   7.227519
    25  H    5.385737   5.941973   5.350628   6.518579   7.321263
    26  H    6.351229   6.990982   6.564376   6.695976   7.998618
    27  Cu   1.995133   2.342172   2.594317   3.005757   3.880509
    28  Cl   3.709352   3.523465   4.325405   4.408724   5.452284
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957357   0.000000
    13  O    2.192113   3.006197   0.000000
    14  H    6.891325   7.622556   4.736525   0.000000
    15  C    7.467841   8.159810   5.392477   1.068470   0.000000
    16  N    6.229549   6.702499   4.469725   2.625655   2.464853
    17  H    8.332215   8.980089   6.257716   1.776829   1.085962
    18  H    6.870143   7.333293   5.043560   2.602861   2.509295
    19  O    4.682494   5.330755   3.055019   3.238900   3.301784
    20  C    6.779670   7.368576   4.920011   2.130602   1.525343
    21  H    7.917236   8.667021   5.860517   1.724280   1.086500
    22  C    5.891285   6.526600   4.196661   2.829127   2.525477
    23  H    6.390875   6.744262   4.889718   3.609621   3.314714
    24  O    6.663690   7.310236   5.139253   3.698001   3.206761
    25  H    7.649254   8.186756   5.902219   3.006772   2.124201
    26  H    7.582759   8.218015   5.991274   3.811377   3.089686
    27  Cu   4.290930   4.875208   2.367127   2.948512   3.467873
    28  Cl   5.577136   6.312349   3.413010   1.918758   2.921110
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.789517   0.000000
    18  H    1.008508   2.473420   0.000000
    19  O    2.650071   4.255597   3.560585   0.000000
    20  C    1.464924   2.138626   2.045031   2.381751   0.000000
    21  H    3.413430   1.767303   3.575482   3.619111   2.186258
    22  C    2.399124   3.443963   3.263881   1.209309   1.516917
    23  H    1.008533   3.540793   1.628088   3.017588   2.058190
    24  O    3.583163   4.083843   4.405138   2.179901   2.432419
    25  H    2.131462   2.380220   2.586470   3.157294   1.090920
    26  H    3.790874   3.795038   4.490955   2.995565   2.461266
    27  Cu   2.185199   4.156763   2.676624   2.150789   2.916900
    28  Cl   3.135327   3.519930   3.126157   3.363926   3.372960
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.726325   0.000000
    23  H    4.192069   2.794886   0.000000
    24  O    2.976779   1.307886   3.847913   0.000000
    25  H    2.546917   2.109842   2.317843   2.550897   0.000000
    26  H    2.728351   1.905404   4.030036   0.958334   2.224419
    27  Cu   4.226786   2.841166   2.768835   4.108193   3.918604
    28  Cl   3.552760   3.640641   4.075055   4.739253   4.432332
                   26         27         28
    26  H    0.000000
    27  Cu   4.719097   0.000000
    28  Cl   5.168077   2.085644   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.80D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.852777    1.532010    1.220171
      2          6           0       -2.843120    0.077142    0.756105
      3          1           0       -1.953127    2.048397    0.896793
      4          1           0       -2.916412    1.581271    2.303322
      5          1           0       -3.706598    2.069502    0.822196
      6          7           0       -1.666560   -0.619015    1.301523
      7          1           0       -1.803349   -1.620554    1.247785
      8          1           0       -1.572702   -0.402109    2.283344
      9          6           0       -2.754867   -0.004150   -0.760657
     10          1           0       -3.762963   -0.409952    1.078254
     11          8           0       -3.800855    0.390955   -1.455585
     12          1           0       -4.556018    0.641221   -0.923017
     13          8           0       -1.758332   -0.390517   -1.304713
     14          1           0        2.823416   -1.200636   -0.418168
     15          6           0        3.480042   -0.454339   -0.026363
     16          7           0        1.657831    0.113680    1.533254
     17          1           0        4.140403   -0.871287    0.728217
     18          1           0        2.031884   -0.693109    2.008924
     19          8           0        0.732606    1.260217   -0.669538
     20          6           0        2.652097    0.659657    0.606244
     21          1           0        4.078579   -0.105391   -0.863304
     22          6           0        1.898478    1.473000   -0.428922
     23          1           0        1.401111    0.790644    2.235361
     24          8           0        2.530737    2.429894   -1.057546
     25          1           0        3.345744    1.341241    1.100618
     26          1           0        3.437000    2.544735   -0.767888
     27         29           0        0.024166   -0.553309    0.244317
     28         17           0        1.132998   -2.079704   -0.644793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8212234      0.3513906      0.3158922
 Leave Link  202 at Fri Jul 23 19:49:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1596.0281866177 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 19:49:02 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.13D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 19:49:04 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 19:49:05 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997877    0.063108   -0.010743   -0.011995 Ang=   7.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7598 S= 0.5049
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.02509964440    
 Leave Link  401 at Fri Jul 23 19:49:39 2021, MaxMem=  4294967296 cpu:       370.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.13979226818    
 DIIS: error= 3.02D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.13979226818     IErMin= 1 ErrMin= 3.02D-02
 ErrMax= 3.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D+00 BMatP= 1.65D+00
 IDIUse=3 WtCom= 6.98D-01 WtEn= 3.02D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.27D-02 MaxDP=1.43D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.82D-02    CP:  2.01D+00
 E= -2745.99765155445     Delta-E=        1.142140713731 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.25D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.13979226818     IErMin= 1 ErrMin= 3.02D-02
 ErrMax= 6.25D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D+01 BMatP= 1.65D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.878D+00 0.122D+00
 Coeff:      0.878D+00 0.122D+00
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.047 Goal=   None    Shift=    0.000
 RMSDP=1.38D-01 MaxDP=2.25D+01 DE= 1.14D+00 OVMax= 6.71D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.57D-02    CP:  1.19D+00 -4.49D-02
 E= -2747.29132122335     Delta-E=       -1.293669668908 Rises=F Damp=F
 DIIS: error= 1.72D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.29132122335     IErMin= 3 ErrMin= 1.72D-02
 ErrMax= 1.72D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-01 BMatP= 1.65D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-01 0.172D+00 0.766D+00
 Coeff:      0.619D-01 0.172D+00 0.766D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.098 Goal=   None    Shift=    0.000
 RMSDP=9.31D-03 MaxDP=1.28D+00 DE=-1.29D+00 OVMax= 3.43D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.81D-03    CP:  1.26D+00  4.65D-02  8.77D-01
 E= -2747.38468738835     Delta-E=       -0.093366164993 Rises=F Damp=F
 DIIS: error= 5.72D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.38468738835     IErMin= 4 ErrMin= 5.72D-03
 ErrMax= 5.72D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.76D-02 BMatP= 7.68D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.770D-02 0.225D-01 0.299D+00 0.686D+00
 Coeff:     -0.770D-02 0.225D-01 0.299D+00 0.686D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=3.48D-03 MaxDP=3.58D-01 DE=-9.34D-02 OVMax= 6.59D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.90D-03    CP:  1.25D+00  2.70D-02  9.44D-01  7.71D-01
 E= -2747.39959449090     Delta-E=       -0.014907102557 Rises=F Damp=F
 DIIS: error= 2.72D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.39959449090     IErMin= 5 ErrMin= 2.72D-03
 ErrMax= 2.72D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-02 BMatP= 9.76D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-02-0.108D-01 0.146D+00 0.226D+00 0.646D+00
 Coeff:     -0.618D-02-0.108D-01 0.146D+00 0.226D+00 0.646D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.163 Goal=   None    Shift=    0.000
 RMSDP=2.21D-03 MaxDP=3.15D-01 DE=-1.49D-02 OVMax= 8.48D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  1.23D+00  1.80D-02  9.42D-01  6.97D-01  1.31D+00
 E= -2747.40663895223     Delta-E=       -0.007044461327 Rises=F Damp=F
 DIIS: error= 3.08D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.40663895223     IErMin= 5 ErrMin= 2.72D-03
 ErrMax= 3.08D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-02 BMatP= 3.29D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-02-0.909D-02 0.127D+00-0.132D+00 0.118D+00 0.900D+00
 Coeff:     -0.358D-02-0.909D-02 0.127D+00-0.132D+00 0.118D+00 0.900D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.176 Goal=   None    Shift=    0.000
 RMSDP=3.09D-03 MaxDP=3.15D-01 DE=-7.04D-03 OVMax= 9.26D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.98D-04    CP:  1.20D+00  2.16D-03  9.65D-01  5.06D-01  1.93D+00
                    CP:  1.90D+00
 E= -2747.41487520553     Delta-E=       -0.008236253299 Rises=F Damp=F
 DIIS: error= 2.60D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.41487520553     IErMin= 7 ErrMin= 2.60D-03
 ErrMax= 2.60D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-02 BMatP= 3.29D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-03-0.268D-02 0.961D-01-0.229D+00-0.275D+00-0.145D+00
 Coeff-Com:  0.156D+01
 Coeff:     -0.332D-03-0.268D-02 0.961D-01-0.229D+00-0.275D+00-0.145D+00
 Coeff:      0.156D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.61D-03 MaxDP=5.84D-01 DE=-8.24D-03 OVMax= 1.61D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.77D-04    CP:  1.15D+00 -2.71D-02  1.02D+00  1.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.42585524970     Delta-E=       -0.010980044167 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.42585524970     IErMin= 8 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-03 BMatP= 2.35D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-02-0.201D-02 0.365D-01 0.125D+00 0.157D+00-0.868D+00
 Coeff-Com:  0.363D+00 0.119D+01
 Coeff:     -0.287D-02-0.201D-02 0.365D-01 0.125D+00 0.157D+00-0.868D+00
 Coeff:      0.363D+00 0.119D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=2.32D-03 MaxDP=2.99D-01 DE=-1.10D-02 OVMax= 1.03D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.49D-04    CP:  1.12D+00 -3.92D-02  1.04D+00 -1.57D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00
 E= -2747.42949436423     Delta-E=       -0.003639114534 Rises=F Damp=F
 DIIS: error= 9.50D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.42949436423     IErMin= 9 ErrMin= 9.50D-04
 ErrMax= 9.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-03 BMatP= 5.78D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02-0.610D-03 0.106D-01 0.143D+00 0.193D+00-0.394D+00
 Coeff-Com: -0.588D+00 0.814D+00 0.823D+00
 Coeff:     -0.139D-02-0.610D-03 0.106D-01 0.143D+00 0.193D+00-0.394D+00
 Coeff:     -0.588D+00 0.814D+00 0.823D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=2.43D-03 MaxDP=2.73D-01 DE=-3.64D-03 OVMax= 6.81D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.37D-04    CP:  1.11D+00 -4.87D-02  1.07D+00 -1.97D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2747.43127143474     Delta-E=       -0.001777070507 Rises=F Damp=F
 DIIS: error= 5.10D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.43127143474     IErMin=10 ErrMin= 5.10D-04
 ErrMax= 5.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-04 BMatP= 3.77D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02-0.155D-02 0.822D-02 0.281D-01 0.913D-01 0.242D+00
 Coeff-Com: -0.407D+00-0.907D-01 0.168D+00 0.963D+00
 Coeff:     -0.106D-02-0.155D-02 0.822D-02 0.281D-01 0.913D-01 0.242D+00
 Coeff:     -0.407D+00-0.907D-01 0.168D+00 0.963D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=8.08D-04 MaxDP=9.31D-02 DE=-1.78D-03 OVMax= 1.81D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.18D-04    CP:  1.12D+00 -4.62D-02  1.07D+00 -1.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.79D+00  1.80D+00  7.67D-01
 E= -2747.43150479438     Delta-E=       -0.000233359640 Rises=F Damp=F
 DIIS: error= 6.65D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.43150479438     IErMin=10 ErrMin= 5.10D-04
 ErrMax= 6.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-03 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-03-0.132D-02 0.858D-02 0.196D-01 0.743D-01 0.169D+00
 Coeff-Com: -0.295D+00-0.832D-01-0.725D-01 0.810D+00 0.372D+00
 Coeff:     -0.874D-03-0.132D-02 0.858D-02 0.196D-01 0.743D-01 0.169D+00
 Coeff:     -0.295D+00-0.832D-01-0.725D-01 0.810D+00 0.372D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=4.48D-04 MaxDP=4.73D-02 DE=-2.33D-04 OVMax= 1.36D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.08D-05    CP:  1.11D+00 -4.78D-02  1.07D+00 -1.59D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  9.23D-01
                    CP:  1.01D+00
 E= -2747.43192263057     Delta-E=       -0.000417836192 Rises=F Damp=F
 DIIS: error= 5.16D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.43192263057     IErMin=10 ErrMin= 5.10D-04
 ErrMax= 5.16D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-04 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.764D-03-0.136D-02 0.850D-02 0.194D-01 0.634D-01 0.281D-02
 Coeff-Com: -0.412D-01 0.235D-01-0.274D+00 0.169D+00-0.116D+01 0.219D+01
 Coeff:     -0.764D-03-0.136D-02 0.850D-02 0.194D-01 0.634D-01 0.281D-02
 Coeff:     -0.412D-01 0.235D-01-0.274D+00 0.169D+00-0.116D+01 0.219D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=3.07D-04 MaxDP=3.48D-02 DE=-4.18D-04 OVMax= 2.74D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  1.11D+00 -4.82D-02  1.08D+00 -1.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.01D+00
                    CP:  1.13D+00  3.00D+00
 E= -2747.43265332471     Delta-E=       -0.000730694141 Rises=F Damp=F
 DIIS: error= 4.63D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.43265332471     IErMin=13 ErrMin= 4.63D-04
 ErrMax= 4.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.89D-04 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-03-0.136D-02 0.389D-02 0.466D-01 0.791D-01-0.535D-01
 Coeff-Com: -0.718D-01 0.172D+00 0.138D+00-0.295D+00-0.330D+01 0.182D+01
 Coeff-Com:  0.246D+01
 Coeff:     -0.638D-03-0.136D-02 0.389D-02 0.466D-01 0.791D-01-0.535D-01
 Coeff:     -0.718D-01 0.172D+00 0.138D+00-0.295D+00-0.330D+01 0.182D+01
 Coeff:      0.246D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=7.50D-04 MaxDP=1.28D-01 DE=-7.31D-04 OVMax= 7.89D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.30D-04    CP:  1.12D+00 -4.80D-02  1.09D+00 -1.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.05D+00
                    CP:  1.40D+00  3.00D+00  3.00D+00
 E= -2747.43418488528     Delta-E=       -0.001531560567 Rises=F Damp=F
 DIIS: error= 6.02D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.43418488528     IErMin=13 ErrMin= 4.63D-04
 ErrMax= 6.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-03 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-03-0.165D-02 0.453D-02 0.584D-01 0.974D-01-0.119D-01
 Coeff-Com: -0.227D+00 0.176D+00 0.236D+00-0.351D-02-0.275D+01 0.879D+00
 Coeff-Com:  0.182D+01 0.718D+00
 Coeff:     -0.846D-03-0.165D-02 0.453D-02 0.584D-01 0.974D-01-0.119D-01
 Coeff:     -0.227D+00 0.176D+00 0.236D+00-0.351D-02-0.275D+01 0.879D+00
 Coeff:      0.182D+01 0.718D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=4.85D-04 MaxDP=7.19D-02 DE=-1.53D-03 OVMax= 4.39D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.42D-04    CP:  1.12D+00 -4.79D-02  1.09D+00 -1.84D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.18D+00
                    CP:  1.26D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.43490320413     Delta-E=       -0.000718318854 Rises=F Damp=F
 DIIS: error= 5.82D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.43490320413     IErMin=13 ErrMin= 4.63D-04
 ErrMax= 5.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-03 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.953D-03-0.190D-02 0.623D-02 0.486D-01 0.942D-01 0.986D-02
 Coeff-Com: -0.210D+00 0.116D+00 0.782D-01 0.228D+00-0.175D+01 0.990D+00
 Coeff-Com:  0.609D+00-0.237D+00 0.102D+01
 Coeff:     -0.953D-03-0.190D-02 0.623D-02 0.486D-01 0.942D-01 0.986D-02
 Coeff:     -0.210D+00 0.116D+00 0.782D-01 0.228D+00-0.175D+01 0.990D+00
 Coeff:      0.609D+00-0.237D+00 0.102D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.233 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=2.45D-02 DE=-7.18D-04 OVMax= 1.11D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.89D-05    CP:  1.12D+00 -4.75D-02  1.09D+00 -1.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.25D+00
                    CP:  1.11D+00  3.00D+00  3.00D+00  2.01D+00  1.29D+00
 E= -2747.43510241868     Delta-E=       -0.000199214554 Rises=F Damp=F
 DIIS: error= 4.91D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.43510241868     IErMin=13 ErrMin= 4.63D-04
 ErrMax= 4.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.24D-04 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-03-0.137D-02-0.186D-03 0.850D-02 0.499D-01 0.484D-02
 Coeff-Com: -0.608D-01-0.932D-02-0.138D+00 0.344D+00-0.315D+00 0.617D+00
 Coeff-Com: -0.608D+00-0.181D+01 0.181D+00 0.274D+01
 Coeff:     -0.371D-03-0.137D-02-0.186D-03 0.850D-02 0.499D-01 0.484D-02
 Coeff:     -0.608D-01-0.932D-02-0.138D+00 0.344D+00-0.315D+00 0.617D+00
 Coeff:     -0.608D+00-0.181D+01 0.181D+00 0.274D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.76D-01 DE=-1.99D-04 OVMax= 9.32D-02

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.64D-04    CP:  1.12D+00 -4.66D-02  1.10D+00 -2.73D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.72D+00
                    CP:  2.49D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00
 E= -2747.43610887046     Delta-E=       -0.001006451777 Rises=F Damp=F
 DIIS: error= 2.01D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.43610887046     IErMin=17 ErrMin= 2.01D-04
 ErrMax= 2.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-04 BMatP= 2.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-04-0.384D-03-0.138D-02 0.577D-03 0.132D-01-0.252D-01
 Coeff-Com:  0.432D-01 0.235D-02-0.832D-01-0.618D-02-0.258D+00 0.627D+00
 Coeff-Com: -0.552D-02-0.118D+01-0.813D+00 0.183D+01 0.856D+00
 Coeff:     -0.817D-04-0.384D-03-0.138D-02 0.577D-03 0.132D-01-0.252D-01
 Coeff:      0.432D-01 0.235D-02-0.832D-01-0.618D-02-0.258D+00 0.627D+00
 Coeff:     -0.552D-02-0.118D+01-0.813D+00 0.183D+01 0.856D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.81D-04 MaxDP=3.09D-02 DE=-1.01D-03 OVMax= 1.82D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.11D+00 -4.64D-02  1.10D+00 -2.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.85D+00
                    CP: -2.02D-02  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.35D+00
 E= -2747.43624847379     Delta-E=       -0.000139603324 Rises=F Damp=F
 DIIS: error= 8.70D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.43624847379     IErMin=18 ErrMin= 8.70D-05
 ErrMax= 8.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-05 BMatP= 1.82D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04 0.553D-04-0.937D-03 0.354D-02 0.308D-02-0.218D-01
 Coeff-Com:  0.275D-01 0.162D-01 0.792D-02-0.107D+00-0.203D+00 0.148D+00
 Coeff-Com:  0.278D+00-0.437D-01-0.567D+00 0.276D+00 0.271D+00 0.912D+00
 Coeff:     -0.196D-04 0.553D-04-0.937D-03 0.354D-02 0.308D-02-0.218D-01
 Coeff:      0.275D-01 0.162D-01 0.792D-02-0.107D+00-0.203D+00 0.148D+00
 Coeff:      0.278D+00-0.437D-01-0.567D+00 0.276D+00 0.271D+00 0.912D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=1.71D-02 DE=-1.40D-04 OVMax= 1.34D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.98D-05    CP:  1.12D+00 -4.55D-02  1.10D+00 -2.95D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.88D+00
                    CP: -1.26D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.63D+00
 E= -2747.43630784259     Delta-E=       -0.000059368808 Rises=F Damp=F
 DIIS: error= 8.66D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.43630784259     IErMin=19 ErrMin= 8.66D-05
 ErrMax= 8.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-05 BMatP= 2.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-04-0.804D-04 0.909D-03 0.178D-02 0.454D-02 0.234D-01
 Coeff-Com: -0.241D-01-0.161D-01 0.500D-02 0.290D-01 0.775D-01-0.108D+00
 Coeff-Com: -0.266D-01 0.300D+00 0.198D+00-0.565D+00-0.304D+00 0.189D-02
 Coeff-Com:  0.140D+01
 Coeff:     -0.237D-04-0.804D-04 0.909D-03 0.178D-02 0.454D-02 0.234D-01
 Coeff:     -0.241D-01-0.161D-01 0.500D-02 0.290D-01 0.775D-01-0.108D+00
 Coeff:     -0.266D-01 0.300D+00 0.198D+00-0.565D+00-0.304D+00 0.189D-02
 Coeff:      0.140D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.03D-02 DE=-5.94D-05 OVMax= 1.04D-02

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.55D-05    CP:  1.12D+00 -4.46D-02  1.10D+00 -2.92D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.85D+00
                    CP: -1.58D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00  2.57D+00  2.49D+00
 E= -2747.43635248458     Delta-E=       -0.000044641983 Rises=F Damp=F
 DIIS: error= 8.04D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43635248458     IErMin=20 ErrMin= 8.04D-05
 ErrMax= 8.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-05 BMatP= 1.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-04-0.175D-03 0.138D-02 0.265D-03 0.414D-02 0.232D-01
 Coeff-Com: -0.224D-01-0.189D-01-0.281D-01 0.497D-01 0.110D+00 0.299D-01
 Coeff-Com: -0.118D+00 0.181D+00 0.256D+00-0.631D+00-0.215D-01-0.304D+00
 Coeff-Com:  0.564D+00 0.925D+00
 Coeff:     -0.598D-04-0.175D-03 0.138D-02 0.265D-03 0.414D-02 0.232D-01
 Coeff:     -0.224D-01-0.189D-01-0.281D-01 0.497D-01 0.110D+00 0.299D-01
 Coeff:     -0.118D+00 0.181D+00 0.256D+00-0.631D+00-0.215D-01-0.304D+00
 Coeff:      0.564D+00 0.925D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=1.30D-04 MaxDP=1.19D-02 DE=-4.46D-05 OVMax= 7.42D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.43638365697     Delta-E=       -0.000031172392 Rises=F Damp=F
 DIIS: error= 7.17D-05 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43638365697     IErMin=20 ErrMin= 7.17D-05
 ErrMax= 7.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-05 BMatP= 1.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-04 0.135D-02-0.149D-04-0.323D-02 0.449D-02 0.145D-01
 Coeff-Com: -0.808D-03 0.129D-01-0.948D-02-0.951D-01 0.132D+00 0.847D-01
 Coeff-Com:  0.723D-01 0.885D-01-0.602D+00 0.909D+00 0.119D+00-0.114D+01
 Coeff-Com: -0.159D+01 0.300D+01
 Coeff:     -0.848D-04 0.135D-02-0.149D-04-0.323D-02 0.449D-02 0.145D-01
 Coeff:     -0.808D-03 0.129D-01-0.948D-02-0.951D-01 0.132D+00 0.847D-01
 Coeff:      0.723D-01 0.885D-01-0.602D+00 0.909D+00 0.119D+00-0.114D+01
 Coeff:     -0.159D+01 0.300D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=2.51D-02 DE=-3.12D-05 OVMax= 9.68D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  1.00D+00
 E= -2747.43642548229     Delta-E=       -0.000041825317 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43642548229     IErMin=20 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-05 BMatP= 1.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-03 0.213D-02 0.752D-03-0.647D-02 0.166D-01 0.122D-01
 Coeff-Com:  0.206D-01-0.561D-01-0.180D+00 0.875D-01 0.176D+00 0.161D+00
 Coeff-Com: -0.386D-02-0.470D+00 0.635D+00 0.430D+00-0.216D+00-0.231D+01
 Coeff-Com:  0.941D+00 0.176D+01
 Coeff:      0.812D-03 0.213D-02 0.752D-03-0.647D-02 0.166D-01 0.122D-01
 Coeff:      0.206D-01-0.561D-01-0.180D+00 0.875D-01 0.176D+00 0.161D+00
 Coeff:     -0.386D-02-0.470D+00 0.635D+00 0.430D+00-0.216D+00-0.231D+01
 Coeff:      0.941D+00 0.176D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=1.84D-02 DE=-4.18D-05 OVMax= 9.49D-03

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  1.00D+00  1.75D+00
 E= -2747.43645877731     Delta-E=       -0.000033295022 Rises=F Damp=F
 DIIS: error= 7.91D-05 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43645877731     IErMin=19 ErrMin= 6.80D-05
 ErrMax= 7.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-05 BMatP= 1.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-02 0.103D-02-0.182D-01 0.948D-02 0.215D-01-0.174D-01
 Coeff-Com: -0.902D-01-0.147D+00 0.159D+00 0.164D+00 0.219D+00-0.825D-01
 Coeff-Com: -0.361D+00-0.189D+00 0.256D+00 0.963D+00-0.646D+00-0.164D+01
 Coeff-Com:  0.107D+01 0.133D+01
 Coeff:      0.175D-02 0.103D-02-0.182D-01 0.948D-02 0.215D-01-0.174D-01
 Coeff:     -0.902D-01-0.147D+00 0.159D+00 0.164D+00 0.219D+00-0.825D-01
 Coeff:     -0.361D+00-0.189D+00 0.256D+00 0.963D+00-0.646D+00-0.164D+01
 Coeff:      0.107D+01 0.133D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=2.83D-04 MaxDP=3.40D-02 DE=-3.33D-05 OVMax= 1.33D-02

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  9.99D-01  2.62D+00  3.00D+00
 E= -2747.43648291509     Delta-E=       -0.000024137782 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648291509     IErMin=20 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-06 BMatP= 1.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-03-0.183D-02-0.550D-03 0.570D-02 0.137D-02-0.884D-02
 Coeff-Com: -0.344D-01-0.199D-01 0.298D-01 0.282D-01-0.174D-01 0.795D-01
 Coeff-Com: -0.243D+00 0.455D-02 0.457D+00 0.429D+00-0.108D+01-0.100D+00
 Coeff-Com:  0.566D+00 0.901D+00
 Coeff:      0.791D-03-0.183D-02-0.550D-03 0.570D-02 0.137D-02-0.884D-02
 Coeff:     -0.344D-01-0.199D-01 0.298D-01 0.282D-01-0.174D-01 0.795D-01
 Coeff:     -0.243D+00 0.455D-02 0.457D+00 0.429D+00-0.108D+01-0.100D+00
 Coeff:      0.566D+00 0.901D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=8.18D-05 MaxDP=1.33D-02 DE=-2.41D-05 OVMax= 3.21D-03

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  9.99D-01  2.85D+00  3.00D+00  7.64D-01
 E= -2747.43648630301     Delta-E=       -0.000003387921 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648630301     IErMin=20 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-07 BMatP= 5.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.209D-02 0.129D-02 0.153D-02 0.569D-02 0.340D-02
 Coeff-Com:  0.302D-02-0.148D-01-0.577D-01-0.711D-02 0.967D-01 0.339D-01
 Coeff-Com: -0.439D-01-0.262D+00 0.146D+00 0.351D+00-0.180D+00-0.263D+00
 Coeff-Com:  0.178D+00 0.101D+01
 Coeff:     -0.201D-02 0.209D-02 0.129D-02 0.153D-02 0.569D-02 0.340D-02
 Coeff:      0.302D-02-0.148D-01-0.577D-01-0.711D-02 0.967D-01 0.339D-01
 Coeff:     -0.439D-01-0.262D+00 0.146D+00 0.351D+00-0.180D+00-0.263D+00
 Coeff:      0.178D+00 0.101D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=4.57D-03 DE=-3.39D-06 OVMax= 9.52D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.99D-01  2.91D+00  3.00D+00  8.00D-01  1.29D+00
 E= -2747.43648704886     Delta-E=       -0.000000745848 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648704886     IErMin=20 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-07 BMatP= 8.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-02-0.137D-02-0.107D-02 0.263D-02 0.475D-02 0.429D-02
 Coeff-Com: -0.790D-02-0.217D-01-0.935D-02 0.268D-01 0.473D-01 0.495D-02
 Coeff-Com: -0.106D+00-0.103D+00 0.249D+00-0.305D-03-0.153D+00-0.191D+00
 Coeff-Com:  0.481D-01 0.121D+01
 Coeff:      0.174D-02-0.137D-02-0.107D-02 0.263D-02 0.475D-02 0.429D-02
 Coeff:     -0.790D-02-0.217D-01-0.935D-02 0.268D-01 0.473D-01 0.495D-02
 Coeff:     -0.106D+00-0.103D+00 0.249D+00-0.305D-03-0.153D+00-0.191D+00
 Coeff:      0.481D-01 0.121D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.50D-03 DE=-7.46D-07 OVMax= 1.07D-03

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.61D-06    CP:  9.99D-01  2.98D+00  3.00D+00  7.80D-01  1.62D+00
                    CP:  1.42D+00
 E= -2747.43648761858     Delta-E=       -0.000000569722 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648761858     IErMin=20 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-07 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02-0.427D-02-0.764D-03 0.143D-01-0.130D-02-0.612D-02
 Coeff-Com:  0.130D-01-0.567D-02-0.204D-01-0.324D-01 0.614D-02 0.130D+00
 Coeff-Com:  0.283D-01-0.160D+00-0.359D-01 0.105D+00 0.227D-01-0.457D+00
 Coeff-Com: -0.478D+00 0.188D+01
 Coeff:     -0.160D-02-0.427D-02-0.764D-03 0.143D-01-0.130D-02-0.612D-02
 Coeff:      0.130D-01-0.567D-02-0.204D-01-0.324D-01 0.614D-02 0.130D+00
 Coeff:      0.283D-01-0.160D+00-0.359D-01 0.105D+00 0.227D-01-0.457D+00
 Coeff:     -0.478D+00 0.188D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=5.05D-03 DE=-5.70D-07 OVMax= 1.39D-03

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.99D-01  3.00D+00  3.00D+00  8.60D-01  1.90D+00
                    CP:  1.40D+00  3.00D+00
 E= -2747.43648835755     Delta-E=       -0.000000738974 Rises=F Damp=F
 DIIS: error= 9.32D-06 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648835755     IErMin=20 ErrMin= 9.32D-06
 ErrMax= 9.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-02 0.182D-02 0.517D-02-0.463D-02-0.954D-02-0.312D-01
 Coeff-Com:  0.138D-01 0.430D-01 0.590D-02-0.432D-01-0.544D-01 0.152D+00
 Coeff-Com: -0.465D-01-0.141D-01-0.453D-02 0.143D+00 0.922D-01-0.129D+01
 Coeff-Com: -0.344D+00 0.239D+01
 Coeff:      0.131D-02 0.182D-02 0.517D-02-0.463D-02-0.954D-02-0.312D-01
 Coeff:      0.138D-01 0.430D-01 0.590D-02-0.432D-01-0.544D-01 0.152D+00
 Coeff:     -0.465D-01-0.141D-01-0.453D-02 0.143D+00 0.922D-01-0.129D+01
 Coeff:     -0.344D+00 0.239D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.98D-05 MaxDP=6.56D-03 DE=-7.39D-07 OVMax= 1.76D-03

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.56D-05    CP:  9.98D-01  3.00D+00  3.00D+00  8.52D-01  2.41D+00
                    CP:  1.67D+00  3.00D+00  2.49D+00
 E= -2747.43648913132     Delta-E=       -0.000000773767 Rises=F Damp=F
 DIIS: error= 4.15D-06 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648913132     IErMin=20 ErrMin= 4.15D-06
 ErrMax= 4.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-02 0.148D-02 0.526D-02-0.941D-02-0.255D-01 0.995D-02
 Coeff-Com:  0.278D-01 0.154D-01-0.326D-01-0.957D-01 0.473D-01 0.952D-01
 Coeff-Com:  0.109D-01-0.630D-01 0.509D-01 0.218D+00-0.190D+00-0.103D+01
 Coeff-Com:  0.673D+00 0.128D+01
 Coeff:      0.452D-02 0.148D-02 0.526D-02-0.941D-02-0.255D-01 0.995D-02
 Coeff:      0.278D-01 0.154D-01-0.326D-01-0.957D-01 0.473D-01 0.952D-01
 Coeff:      0.109D-01-0.630D-01 0.509D-01 0.218D+00-0.190D+00-0.103D+01
 Coeff:      0.673D+00 0.128D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=5.27D-03 DE=-7.74D-07 OVMax= 1.17D-03

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.98D-01  3.00D+00  3.00D+00  8.85D-01  2.75D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2747.43648935540     Delta-E=       -0.000000224079 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648935540     IErMin=20 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-08 BMatP= 5.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-02 0.222D-02 0.120D-02 0.214D-02-0.138D-02-0.222D-03
 Coeff-Com: -0.915D-02 0.454D-03 0.161D-01 0.682D-02-0.295D-01-0.270D-02
 Coeff-Com:  0.172D-01-0.306D-02 0.526D-01 0.101D+00-0.234D+00-0.169D+00
 Coeff-Com:  0.385D+00 0.867D+00
 Coeff:     -0.263D-02 0.222D-02 0.120D-02 0.214D-02-0.138D-02-0.222D-03
 Coeff:     -0.915D-02 0.454D-03 0.161D-01 0.682D-02-0.295D-01-0.270D-02
 Coeff:      0.172D-01-0.306D-02 0.526D-01 0.101D+00-0.234D+00-0.169D+00
 Coeff:      0.385D+00 0.867D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.87D-06 MaxDP=1.21D-03 DE=-2.24D-07 OVMax= 3.67D-04

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.98D-01  3.00D+00  3.00D+00  8.89D-01  2.83D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  1.86D+00  1.48D+00
 E= -2747.43648937372     Delta-E=       -0.000000018322 Rises=F Damp=F
 DIIS: error= 7.58D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648937372     IErMin=20 ErrMin= 7.58D-07
 ErrMax= 7.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-03-0.201D-03-0.621D-03-0.154D-02 0.956D-03 0.143D-02
 Coeff-Com:  0.211D-02 0.148D-02-0.327D-02-0.283D-03-0.669D-02 0.443D-02
 Coeff-Com: -0.133D-01 0.113D-01 0.404D-01-0.320D-02-0.779D-01 0.226D-01
 Coeff-Com:  0.181D+00 0.840D+00
 Coeff:      0.650D-03-0.201D-03-0.621D-03-0.154D-02 0.956D-03 0.143D-02
 Coeff:      0.211D-02 0.148D-02-0.327D-02-0.283D-03-0.669D-02 0.443D-02
 Coeff:     -0.133D-01 0.113D-01 0.404D-01-0.320D-02-0.779D-01 0.226D-01
 Coeff:      0.181D+00 0.840D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=8.61D-07 MaxDP=1.43D-04 DE=-1.83D-08 OVMax= 4.26D-05

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  5.32D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.87D-01  2.83D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  1.87D+00  1.50D+00
                    CP:  1.19D+00
 E= -2747.43648937563     Delta-E=       -0.000000001910 Rises=F Damp=F
 DIIS: error= 7.24D-07 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648937563     IErMin=20 ErrMin= 7.24D-07
 ErrMax= 7.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-10 BMatP= 2.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03 0.894D-03 0.671D-03-0.279D-02 0.189D-02-0.110D-02
 Coeff-Com: -0.196D-02-0.146D-02 0.464D-02 0.128D-02 0.134D-02-0.118D-02
 Coeff-Com: -0.113D-01-0.240D-01 0.453D-01 0.400D-01-0.741D-01-0.235D+00
 Coeff-Com:  0.252D-01 0.123D+01
 Coeff:      0.167D-03 0.894D-03 0.671D-03-0.279D-02 0.189D-02-0.110D-02
 Coeff:     -0.196D-02-0.146D-02 0.464D-02 0.128D-02 0.134D-02-0.118D-02
 Coeff:     -0.113D-01-0.240D-01 0.453D-01 0.400D-01-0.741D-01-0.235D+00
 Coeff:      0.252D-01 0.123D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.88D-04 DE=-1.91D-09 OVMax= 4.13D-05

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.86D-01  2.84D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  1.89D+00  1.55D+00
                    CP:  1.28D+00  1.82D+00
 E= -2747.43648937730     Delta-E=       -0.000000001672 Rises=F Damp=F
 DIIS: error= 6.78D-07 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648937730     IErMin=20 ErrMin= 6.78D-07
 ErrMax= 6.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-10 BMatP= 6.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-03 0.190D-03-0.110D-02 0.748D-03-0.937D-03-0.100D-02
 Coeff-Com: -0.137D-03 0.228D-02 0.107D-02 0.421D-03 0.176D-02-0.690D-02
 Coeff-Com: -0.194D-01 0.321D-01 0.276D-01-0.533D-01-0.141D+00-0.226D+00
 Coeff-Com:  0.468D+00 0.915D+00
 Coeff:      0.419D-03 0.190D-03-0.110D-02 0.748D-03-0.937D-03-0.100D-02
 Coeff:     -0.137D-03 0.228D-02 0.107D-02 0.421D-03 0.176D-02-0.690D-02
 Coeff:     -0.194D-01 0.321D-01 0.276D-01-0.533D-01-0.141D+00-0.226D+00
 Coeff:      0.468D+00 0.915D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=1.56D-04 DE=-1.67D-09 OVMax= 3.38D-05

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.86D-01  2.84D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  1.91D+00  1.58D+00
                    CP:  1.38D+00  2.34D+00  1.88D+00
 E= -2747.43648937844     Delta-E=       -0.000000001139 Rises=F Damp=F
 DIIS: error= 6.50D-07 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648937844     IErMin=20 ErrMin= 6.50D-07
 ErrMax= 6.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-10 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.128D-02 0.405D-03 0.265D-02 0.655D-03-0.875D-02
 Coeff-Com:  0.425D-02 0.115D-02-0.337D-02-0.505D-02 0.980D-03 0.556D-01
 Coeff-Com: -0.244D-01-0.684D-01 0.414D-01 0.180D+00-0.181D-02-0.107D+01
 Coeff-Com:  0.884D-01 0.181D+01
 Coeff:     -0.114D-02 0.128D-02 0.405D-03 0.265D-02 0.655D-03-0.875D-02
 Coeff:      0.425D-02 0.115D-02-0.337D-02-0.505D-02 0.980D-03 0.556D-01
 Coeff:     -0.244D-01-0.684D-01 0.414D-01 0.180D+00-0.181D-02-0.107D+01
 Coeff:      0.884D-01 0.181D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.59D-04 DE=-1.14D-09 OVMax= 6.17D-05

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.84D-01  2.86D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  1.93D+00  1.59D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.43648938073     Delta-E=       -0.000000002285 Rises=F Damp=F
 DIIS: error= 5.15D-07 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938073     IErMin=20 ErrMin= 5.15D-07
 ErrMax= 5.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-04 0.150D-02 0.288D-02-0.710D-03-0.822D-02 0.469D-02
 Coeff-Com:  0.139D-03-0.278D-02-0.465D-02 0.339D-02 0.181D-01-0.324D-01
 Coeff-Com: -0.249D-01 0.629D-01 0.255D+00 0.264D+00-0.141D+01-0.125D+01
 Coeff-Com:  0.114D+01 0.199D+01
 Coeff:     -0.284D-04 0.150D-02 0.288D-02-0.710D-03-0.822D-02 0.469D-02
 Coeff:      0.139D-03-0.278D-02-0.465D-02 0.339D-02 0.181D-01-0.324D-01
 Coeff:     -0.249D-01 0.629D-01 0.255D+00 0.264D+00-0.141D+01-0.125D+01
 Coeff:      0.114D+01 0.199D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=6.18D-04 DE=-2.28D-09 OVMax= 1.42D-04

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  9.98D-01  3.00D+00  3.00D+00  8.82D-01  2.89D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  1.99D+00  1.60D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.43648938441     Delta-E=       -0.000000003682 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938441     IErMin=20 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-10 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-02-0.557D-03 0.372D-02 0.743D-02-0.120D-01-0.545D-03
 Coeff-Com:  0.655D-02 0.668D-02-0.278D-02-0.517D-01 0.189D-01 0.499D-01
 Coeff-Com: -0.112D-01-0.586D-01-0.995D-02 0.188D+00-0.125D+00-0.503D+00
 Coeff-Com:  0.133D+00 0.136D+01
 Coeff:     -0.159D-02-0.557D-03 0.372D-02 0.743D-02-0.120D-01-0.545D-03
 Coeff:      0.655D-02 0.668D-02-0.278D-02-0.517D-01 0.189D-01 0.499D-01
 Coeff:     -0.112D-01-0.586D-01-0.995D-02 0.188D+00-0.125D+00-0.503D+00
 Coeff:      0.133D+00 0.136D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=3.91D-04 DE=-3.68D-09 OVMax= 8.15D-05

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.81D-01  2.92D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.03D+00  1.61D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00
 E= -2747.43648938569     Delta-E=       -0.000000001281 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938569     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-11 BMatP= 1.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-02-0.151D-02 0.345D-02 0.105D-02-0.106D-02-0.164D-03
 Coeff-Com:  0.209D-02 0.138D-02-0.148D-01 0.987D-02 0.220D-01-0.262D-01
 Coeff-Com: -0.100D+00-0.496D-01 0.538D+00 0.380D+00-0.503D+00-0.781D+00
 Coeff-Com:  0.181D+00 0.134D+01
 Coeff:     -0.131D-02-0.151D-02 0.345D-02 0.105D-02-0.106D-02-0.164D-03
 Coeff:      0.209D-02 0.138D-02-0.148D-01 0.987D-02 0.220D-01-0.262D-01
 Coeff:     -0.100D+00-0.496D-01 0.538D+00 0.380D+00-0.503D+00-0.781D+00
 Coeff:      0.181D+00 0.134D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.39D-04 DE=-1.28D-09 OVMax= 5.61D-05

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.98D-01  3.00D+00  3.00D+00  8.80D-01  2.93D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.05D+00  1.61D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.81D+00
 E= -2747.43648938602     Delta-E=       -0.000000000336 Rises=F Damp=F
 DIIS: error= 6.15D-08 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938602     IErMin=20 ErrMin= 6.15D-08
 ErrMax= 6.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-11 BMatP= 5.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-03-0.134D-02 0.228D-02-0.406D-03-0.102D-02-0.175D-02
 Coeff-Com:  0.938D-03 0.171D-01-0.270D-02-0.200D-01-0.117D-02 0.939D-02
 Coeff-Com:  0.114D-01 0.880D-01 0.118D+00-0.504D-01-0.279D+00-0.196D+00
 Coeff-Com:  0.357D+00 0.950D+00
 Coeff:     -0.216D-03-0.134D-02 0.228D-02-0.406D-03-0.102D-02-0.175D-02
 Coeff:      0.938D-03 0.171D-01-0.270D-02-0.200D-01-0.117D-02 0.939D-02
 Coeff:      0.114D-01 0.880D-01 0.118D+00-0.504D-01-0.279D+00-0.196D+00
 Coeff:      0.357D+00 0.950D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=8.41D-05 DE=-3.36D-10 OVMax= 1.94D-05

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  9.98D-01  3.00D+00  3.00D+00  8.80D-01  2.94D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.06D+00  1.61D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  2.06D+00  1.31D+00
 E= -2747.43648938602     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.43648938602     IErMin=20 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-03 0.603D-03 0.495D-04-0.511D-03-0.909D-03-0.312D-03
 Coeff-Com:  0.859D-02-0.131D-02-0.102D-01 0.144D-02 0.101D-01-0.480D-02
 Coeff-Com: -0.254D-01-0.336D-02 0.451D-01 0.658D-01-0.101D+00-0.286D+00
 Coeff-Com:  0.290D+00 0.101D+01
 Coeff:     -0.501D-03 0.603D-03 0.495D-04-0.511D-03-0.909D-03-0.312D-03
 Coeff:      0.859D-02-0.131D-02-0.102D-01 0.144D-02 0.101D-01-0.480D-02
 Coeff:     -0.254D-01-0.336D-02 0.451D-01 0.658D-01-0.101D+00-0.286D+00
 Coeff:      0.290D+00 0.101D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=3.47D-05 DE= 9.09D-13 OVMax= 8.67D-06

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  9.98D-01  3.00D+00  3.00D+00  8.80D-01  2.94D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  2.06D+00  1.61D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  2.14D+00  1.39D+00  1.42D+00
 E= -2747.43648938602     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.04D-08 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.43648938602     IErMin=20 ErrMin= 2.04D-08
 ErrMax= 2.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-12 BMatP= 5.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-03 0.571D-03 0.253D-03 0.275D-03-0.277D-03-0.315D-02
 Coeff-Com: -0.127D-02 0.508D-02 0.255D-02-0.684D-02-0.202D-01-0.214D-02
 Coeff-Com: -0.179D-01-0.101D-01 0.110D+00 0.510D-01-0.244D+00-0.219D+00
 Coeff-Com:  0.356D+00 0.999D+00
 Coeff:     -0.490D-03 0.571D-03 0.253D-03 0.275D-03-0.277D-03-0.315D-02
 Coeff:     -0.127D-02 0.508D-02 0.255D-02-0.684D-02-0.202D-01-0.214D-02
 Coeff:     -0.179D-01-0.101D-01 0.110D+00 0.510D-01-0.244D+00-0.219D+00
 Coeff:      0.356D+00 0.999D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=9.93D-08 MaxDP=1.74D-05 DE= 9.09D-13 OVMax= 4.37D-06

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.43648938615     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 8.79D-09 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938615     IErMin=20 ErrMin= 8.79D-09
 ErrMax= 8.79D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.28D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04 0.863D-04 0.954D-04-0.365D-03-0.206D-02 0.109D-02
 Coeff-Com:  0.309D-02-0.114D-02-0.890D-02-0.912D-02 0.343D-01 0.140D-01
 Coeff-Com: -0.394D-01-0.836D-02 0.449D-01 0.771D-02-0.129D+00-0.877D-01
 Coeff-Com:  0.290D+00 0.891D+00
 Coeff:      0.934D-04 0.863D-04 0.954D-04-0.365D-03-0.206D-02 0.109D-02
 Coeff:      0.309D-02-0.114D-02-0.890D-02-0.912D-02 0.343D-01 0.140D-01
 Coeff:     -0.394D-01-0.836D-02 0.449D-01 0.771D-02-0.129D+00-0.877D-01
 Coeff:      0.290D+00 0.891D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=5.42D-06 DE=-1.25D-10 OVMax= 2.64D-06

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.00D+00
 E= -2747.43648938616     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 4.33D-09 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.43648938616     IErMin=20 ErrMin= 4.33D-09
 ErrMax= 4.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-13 BMatP= 4.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04 0.111D-03-0.105D-03-0.123D-02 0.111D-02 0.147D-02
 Coeff-Com: -0.178D-02-0.554D-02-0.181D-02 0.266D-01 0.154D-01-0.258D-01
 Coeff-Com: -0.324D-01 0.155D-01 0.544D-01-0.174D-01-0.119D+00-0.658D-01
 Coeff-Com:  0.443D+00 0.713D+00
 Coeff:      0.914D-04 0.111D-03-0.105D-03-0.123D-02 0.111D-02 0.147D-02
 Coeff:     -0.178D-02-0.554D-02-0.181D-02 0.266D-01 0.154D-01-0.258D-01
 Coeff:     -0.324D-01 0.155D-01 0.544D-01-0.174D-01-0.119D+00-0.658D-01
 Coeff:      0.443D+00 0.713D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.71D-06 DE=-9.09D-12 OVMax= 3.81D-07

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  8.88D-09    CP:  1.00D+00  8.92D-01
 E= -2747.43648938612     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 2.91D-09 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.43648938616     IErMin=20 ErrMin= 2.91D-09
 ErrMax= 2.91D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.331D-04-0.595D-04 0.321D-03-0.912D-05-0.681D-03
 Coeff-Com: -0.942D-03 0.140D-02 0.351D-02 0.473D-02-0.192D-02-0.100D-01
 Coeff-Com: -0.594D-02 0.125D-01 0.180D-01-0.486D-02-0.508D-01-0.599D-01
 Coeff-Com:  0.256D-01 0.107D+01
 Coeff:     -0.105D-04 0.331D-04-0.595D-04 0.321D-03-0.912D-05-0.681D-03
 Coeff:     -0.942D-03 0.140D-02 0.351D-02 0.473D-02-0.192D-02-0.100D-01
 Coeff:     -0.594D-02 0.125D-01 0.180D-01-0.486D-02-0.508D-01-0.599D-01
 Coeff:      0.256D-01 0.107D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.22D-09 MaxDP=8.95D-07 DE= 3.73D-11 OVMax= 6.01D-07

 SCF Done:  E(UBHandHLYP) =  -2747.43648939     A.U. after   43 cycles
            NFock= 43  Conv=0.72D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739583009486D+03 PE=-9.700097486413D+03 EE= 2.617049800923D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Fri Jul 23 19:59:59 2021, MaxMem=  4294967296 cpu:      6834.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15269229D+03


 **** Warning!!: The largest beta MO coefficient is  0.15197596D+03

 Leave Link  801 at Fri Jul 23 19:59:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 20:00:03 2021, MaxMem=  4294967296 cpu:        35.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 20:00:03 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 20:06:47 2021, MaxMem=  4294967296 cpu:      4421.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D+02 2.44D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D+01 5.63D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 5.15D-01 1.44D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.16D-03 5.80D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.11D-05 6.90D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.73D-07 5.43D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.27D-09 4.49D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.30D-11 3.37D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-13 3.53D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.68D-15 3.59D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.36D-15 6.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 20:34:18 2021, MaxMem=  4294967296 cpu:     18207.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 20:34:20 2021, MaxMem=  4294967296 cpu:        17.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 20:34:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 20:39:45 2021, MaxMem=  4294967296 cpu:      3581.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.52409892D-01 1.61772551D+00 3.95408601D+00
 Polarizability= 1.49927859D+02-5.11772398D+00 1.13882099D+02
                -2.91375167D+00 3.44098441D+00 1.05698948D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001033456    0.000119257   -0.000476765
      2        6          -0.001730102   -0.005457554   -0.001634568
      3        1          -0.000118784   -0.000189904    0.000502875
      4        1          -0.000439184    0.000089474    0.000026906
      5        1          -0.000142773    0.000084108    0.000037464
      6        7          -0.007892657    0.002265844   -0.008275517
      7        1          -0.003005222    0.002343888   -0.000415604
      8        1          -0.001276333    0.000591123   -0.000320697
      9        6          -0.004654884   -0.000847682   -0.002421572
     10        1           0.000989681    0.001546445   -0.000060297
     11        8           0.001919576    0.001793506    0.000670633
     12        1          -0.000137273   -0.000025116    0.000200725
     13        8           0.009021463    0.003734391   -0.001831494
     14        1           0.010819290    0.002515915   -0.001825969
     15        6           0.016211704   -0.007663599   -0.005968318
     16        7          -0.007484927    0.002500031    0.003791154
     17        1           0.000978990   -0.000074720    0.001242530
     18        1           0.001335704    0.001024782   -0.000235289
     19        8          -0.002325916   -0.004717568   -0.002000608
     20        6           0.009946255   -0.008088432   -0.002756884
     21        1           0.002806263   -0.001880756   -0.005714326
     22        6          -0.002263417    0.001219453    0.000258672
     23        1           0.000465611   -0.000183137   -0.001013063
     24        8           0.001481949   -0.000556388    0.000688620
     25        1          -0.004027153    0.002479517   -0.004370491
     26        1           0.000453987   -0.000266235    0.001122315
     27       29          -0.003154175   -0.013344462   -0.005398980
     28       17          -0.018811127    0.020987819    0.036178548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.036178548 RMS     0.006469409
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 20:39:45 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.064211550 RMS     0.008891654
 Search for a local minimum.
 Step number   8 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .88917D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.80D-02 DEPred=-5.33D-02 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 1.35D+00 DXNew= 4.0363D+00 4.0411D+00
 Trust test= 1.28D+00 RLast= 1.35D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00897  -0.00445   0.00027   0.00165   0.00250
     Eigenvalues ---    0.00277   0.00374   0.00670   0.00719   0.01030
     Eigenvalues ---    0.01273   0.02232   0.02706   0.03047   0.03376
     Eigenvalues ---    0.03440   0.04001   0.04069   0.04335   0.04675
     Eigenvalues ---    0.04679   0.04812   0.04859   0.05007   0.05073
     Eigenvalues ---    0.05259   0.05654   0.05955   0.06120   0.06803
     Eigenvalues ---    0.08312   0.08696   0.09914   0.11489   0.13107
     Eigenvalues ---    0.13336   0.14846   0.15884   0.16091   0.16205
     Eigenvalues ---    0.16383   0.16863   0.17037   0.17543   0.19144
     Eigenvalues ---    0.20023   0.21361   0.21773   0.22331   0.23076
     Eigenvalues ---    0.26511   0.26849   0.28207   0.28803   0.30646
     Eigenvalues ---    0.31366   0.32664   0.34074   0.34959   0.35626
     Eigenvalues ---    0.35969   0.36017   0.36216   0.36399   0.36902
     Eigenvalues ---    0.38754   0.40818   0.46871   0.47793   0.48049
     Eigenvalues ---    0.48289   0.50287   0.52118   0.56403   0.56706
     Eigenvalues ---    0.88576   0.94528   3.32391
 Eigenvalue     1 is  -8.97D-03 should be greater than     0.000000 Eigenvector:
                          R13       D27       D26       D24       D25
   1                    0.48785   0.47660   0.43994  -0.28181  -0.22916
                          D13       D12       D21       A20       D17
   1                    0.13521   0.13133   0.13026  -0.11796   0.11675
 Eigenvalue     2 is  -4.45D-03 should be greater than     0.000000 Eigenvector:
                          D24       D19       D17       D21       D25
   1                   -0.40736   0.34835   0.34354   0.33164  -0.29890
                          R13       D18       D16       D20       D27
   1                   -0.24953   0.24388   0.23908   0.22718  -0.20882
 RFO step:  Lambda=-2.79741565D-02 EMin=-8.96587766D-03
 Quartic linear search produced a step of  0.03659.
 Iteration  1 RMS(Cart)=  0.24976470 RMS(Int)=  0.05213377
 Iteration  2 RMS(Cart)=  0.15776373 RMS(Int)=  0.02200912
 Iteration  3 RMS(Cart)=  0.04234001 RMS(Int)=  0.00431824
 Iteration  4 RMS(Cart)=  0.00904358 RMS(Int)=  0.00088559
 Iteration  5 RMS(Cart)=  0.00001511 RMS(Int)=  0.00088557
 Iteration  6 RMS(Cart)=  0.00000003 RMS(Int)=  0.00088557
 ITry= 1 IFail=0 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88584  -0.00012   0.00000   0.00178   0.00178   2.88762
    R2        2.05329  -0.00003   0.00002  -0.00088  -0.00086   2.05243
    R3        2.05250   0.00008   0.00000  -0.00003  -0.00003   2.05247
    R4        2.04954   0.00005  -0.00002   0.00008   0.00006   2.04960
    R5        2.78144  -0.00495   0.00041   0.01424   0.01465   2.79608
    R6        2.87522   0.01135  -0.00020  -0.00188  -0.00207   2.87315
    R7        2.05898  -0.00017  -0.00009  -0.00170  -0.00180   2.05718
    R8        1.91290   0.00217   0.00015   0.00292   0.00308   1.91598
    R9        1.90837   0.00046   0.00009  -0.00163  -0.00154   1.90683
   R10        2.48779  -0.00214  -0.00038  -0.01907  -0.01945   2.46834
   R11        2.26638   0.01927   0.00002   0.01869   0.01871   2.28509
   R12        1.80914  -0.00001   0.00001   0.00161   0.00163   1.81077
   R13        4.47322  -0.00575   0.00410  -0.63912  -0.63502   3.83820
   R14        2.01912   0.00790  -0.00095   0.02442   0.02627   2.04539
   R15        3.62593   0.01629   0.02002   0.23914   0.26210   3.88803
   R16        2.05217  -0.00001  -0.00045   0.00125   0.00081   2.05298
   R17        2.88248   0.00518   0.00074   0.00880   0.00926   2.89174
   R18        2.05319   0.00036   0.00036  -0.00029   0.00007   2.05326
   R19        5.52010   0.01957   0.02048   0.23657   0.25429   5.77439
   R20        1.90580   0.00135   0.00010   0.00387   0.00397   1.90978
   R21        2.76831   0.00543   0.00125   0.02160   0.02285   2.79115
   R22        1.90585   0.00087   0.00010   0.00255   0.00265   1.90850
   R23        2.28526   0.00035   0.00056  -0.00277  -0.00245   2.28281
   R24        4.06440   0.00191   0.00496   0.07446   0.07911   4.14351
   R25        2.86656   0.00190  -0.00124   0.00624   0.00512   2.87168
   R26        2.06154   0.00010  -0.00023  -0.00126  -0.00149   2.06005
   R27        2.47155   0.00174  -0.00063   0.00722   0.00659   2.47814
   R28        1.81099   0.00000   0.00007  -0.00037  -0.00031   1.81068
   R29        3.94130   0.02471  -0.02064   0.16191   0.14152   4.08282
    A1        1.93595  -0.00029   0.00017  -0.00463  -0.00447   1.93148
    A2        1.92477  -0.00004   0.00009  -0.00394  -0.00387   1.92090
    A3        1.94508  -0.00018  -0.00008  -0.01018  -0.01030   1.93478
    A4        1.90049   0.00045   0.00002   0.00655   0.00657   1.90706
    A5        1.88293   0.00011  -0.00014   0.00678   0.00661   1.88954
    A6        1.87269  -0.00003  -0.00006   0.00633   0.00624   1.87894
    A7        1.92095  -0.00337  -0.00004   0.02172   0.02184   1.94280
    A8        1.93286  -0.00793   0.00046  -0.05204  -0.05145   1.88141
    A9        1.90786   0.00443  -0.00004   0.00880   0.00913   1.91698
   A10        1.87315   0.01638  -0.00087   0.01779   0.01713   1.89028
   A11        1.93247  -0.00682   0.00011  -0.02972  -0.02987   1.90260
   A12        1.89635  -0.00272   0.00040   0.03287   0.03339   1.92974
   A13        1.91800  -0.00278  -0.00027  -0.02548  -0.02580   1.89220
   A14        1.91025  -0.00138   0.00005   0.00538   0.00536   1.91562
   A15        1.85114   0.00000  -0.00015  -0.01178  -0.01206   1.83908
   A16        2.05342  -0.02331   0.00069   0.01467   0.01321   2.06663
   A17        2.11488   0.05008  -0.00126   0.00488   0.00149   2.11638
   A18        2.11463  -0.02680   0.00057  -0.02211  -0.02352   2.09111
   A19        1.99494   0.00035   0.00030   0.00246   0.00276   1.99769
   A20        1.92943   0.06421  -0.00139   0.15176   0.15036   2.07979
   A21        1.93941  -0.00249   0.00656  -0.02620  -0.01875   1.92067
   A22        1.90564   0.00442  -0.00058   0.01158   0.00941   1.91505
   A23        1.85501   0.00161  -0.00260   0.04173   0.03950   1.89451
   A24        1.89895   0.00075  -0.00069   0.00350   0.00240   1.90135
   A25        1.90030  -0.00077  -0.00052  -0.01237  -0.01309   1.88721
   A26        2.00651  -0.00128  -0.00237  -0.03185  -0.03528   1.97123
   A27        1.96485  -0.00363  -0.00157  -0.01870  -0.01992   1.94492
   A28        1.62888  -0.00015  -0.00453  -0.01730  -0.02201   1.60686
   A29        2.04682   0.00471   0.00909   0.07183   0.08131   2.12813
   A30        1.92291  -0.00137  -0.00096  -0.01181  -0.01290   1.91001
   A31        1.87867   0.00039   0.00004   0.00017  -0.00004   1.87863
   A32        1.94242  -0.00074  -0.00058  -0.01450  -0.01520   1.92722
   A33        1.96208  -0.00161  -0.00478  -0.02114  -0.02665   1.93543
   A34        1.93762  -0.00154  -0.00013  -0.01371  -0.01439   1.92323
   A35        1.95868   0.00165  -0.00028   0.00946   0.00904   1.96772
   A36        1.87455   0.00095   0.00169   0.01473   0.01678   1.89133
   A37        1.86970  -0.00069  -0.00089  -0.00164  -0.00208   1.86762
   A38        1.95804  -0.00005  -0.00069  -0.01136  -0.01199   1.94605
   A39        1.86518  -0.00025   0.00033   0.00296   0.00281   1.86798
   A40        2.11812   0.00028  -0.00106   0.00730   0.00638   2.12450
   A41        2.09342  -0.00002   0.00014   0.00179   0.00186   2.09529
   A42        2.07158  -0.00027   0.00092  -0.00914  -0.00832   2.06327
   A43        1.98183   0.00091  -0.00042   0.00546   0.00504   1.98687
   A44        1.48268  -0.00102  -0.00596   0.10290   0.09940   1.58208
   A45        1.74336   0.00148   0.00073  -0.11085  -0.11075   1.63261
   A46        1.83469   0.00211   0.00556   0.04043   0.04799   1.88268
   A47        1.65363  -0.00370  -0.00272  -0.04772  -0.05149   1.60213
   A48        1.50043  -0.00611  -0.00416  -0.05402  -0.05750   1.44293
    D1        1.03320   0.00720  -0.00005   0.00004  -0.00011   1.03309
    D2       -1.03519  -0.00601   0.00077  -0.00330  -0.00241  -1.03759
    D3       -3.12396  -0.00056   0.00003  -0.01728  -0.01729  -3.14126
    D4       -1.07370   0.00685  -0.00024  -0.00253  -0.00286  -1.07656
    D5        3.14110  -0.00637   0.00058  -0.00587  -0.00515   3.13594
    D6        1.05232  -0.00091  -0.00016  -0.01985  -0.02004   1.03228
    D7        3.13150   0.00703  -0.00016  -0.00134  -0.00160   3.12990
    D8        1.06312  -0.00619   0.00066  -0.00468  -0.00389   1.05922
    D9       -1.02566  -0.00073  -0.00008  -0.01867  -0.01878  -1.04444
   D10        2.83151  -0.00153   0.00198  -0.12252  -0.12061   2.71090
   D11        0.80531   0.00085   0.00228  -0.09687  -0.09473   0.71058
   D12       -1.34695  -0.00311   0.00197  -0.16218  -0.15998  -1.50693
   D13        2.91003  -0.00073   0.00228  -0.13653  -0.13410   2.77593
   D14        0.72018  -0.00041   0.00199  -0.12848  -0.12654   0.59364
   D15       -1.30603   0.00197   0.00229  -0.10283  -0.10066  -1.40668
   D16       -1.20677  -0.00129   0.00175  -0.19454  -0.19229  -1.39907
   D17        1.91058  -0.00303   0.00170  -0.31410  -0.31266   1.59793
   D18        2.97924  -0.00273   0.00207  -0.20176  -0.19912   2.78012
   D19       -0.18658  -0.00447   0.00203  -0.32133  -0.31948  -0.50607
   D20        0.88889  -0.00239   0.00221  -0.19461  -0.19233   0.69656
   D21       -2.27693  -0.00413   0.00217  -0.31417  -0.31270  -2.58963
   D22       -0.07081  -0.00043   0.00000  -0.09049  -0.08999  -0.16080
   D23        3.09501   0.00018   0.00007   0.02866   0.02822   3.12324
   D24       -0.19038  -0.00145   0.00083   0.49309   0.49303   0.30266
   D25        2.92613  -0.00315   0.00078   0.36986   0.37152  -2.98553
   D26       -1.81518   0.01120   0.01261  -0.10299  -0.09384  -1.90902
   D27        2.64410   0.00928   0.00793  -0.16537  -0.15399   2.49011
   D28        0.87778  -0.00123   0.00631  -0.04649  -0.04020   0.83758
   D29       -1.21404  -0.00041   0.00774  -0.04132  -0.03365  -1.24769
   D30        3.02425  -0.00162   0.00647  -0.05938  -0.05306   2.97119
   D31       -1.24160  -0.00136  -0.00086  -0.02369  -0.02448  -1.26608
   D32        2.94977  -0.00054   0.00058  -0.01852  -0.01794   2.93183
   D33        0.90487  -0.00175  -0.00070  -0.03657  -0.03734   0.86753
   D34        2.93357   0.00144   0.00144   0.00154   0.00278   2.93636
   D35        0.84176   0.00226   0.00287   0.00671   0.00933   0.85109
   D36       -1.20314   0.00104   0.00160  -0.01135  -0.01007  -1.21322
   D37        0.81441  -0.00263  -0.00598  -0.06456  -0.07098   0.74343
   D38       -1.27741  -0.00181  -0.00454  -0.05939  -0.06444  -1.34184
   D39        2.96088  -0.00302  -0.00582  -0.07744  -0.08384   2.87704
   D40        1.95355   0.00030  -0.00455   0.02460   0.02057   1.97412
   D41       -0.01049  -0.00014  -0.00001   0.03793   0.03701   0.02652
   D42       -2.06228   0.00264   0.00088   0.04642   0.04744  -2.01484
   D43        0.61895   0.00029   0.00117  -0.00843  -0.00719   0.61176
   D44        2.76302   0.00093   0.00014  -0.00626  -0.00618   2.75684
   D45       -1.47862   0.00018  -0.00042  -0.00996  -0.01060  -1.48922
   D46        2.70149  -0.00059   0.00017  -0.02521  -0.02484   2.67665
   D47       -1.43763   0.00006  -0.00087  -0.02304  -0.02383  -1.46146
   D48        0.60392  -0.00070  -0.00143  -0.02674  -0.02825   0.57567
   D49       -0.17819   0.00137   0.00083   0.01796   0.01755  -0.16064
   D50        2.97547   0.00254   0.00149   0.02328   0.02338   2.99885
   D51       -2.83408  -0.00430  -0.00672   0.07579   0.06758  -2.76651
   D52       -1.10798  -0.00313  -0.00699  -0.01435  -0.01913  -1.12711
   D53        1.71736   0.00288   0.00292   0.04146   0.04341   1.76077
   D54       -1.43616   0.00172   0.00226   0.03627   0.03775  -1.39841
   D55       -0.41359   0.00423   0.00388   0.05378   0.05717  -0.35642
   D56        2.71608   0.00308   0.00323   0.04860   0.05151   2.76759
   D57       -2.51533   0.00479   0.00501   0.06641   0.07084  -2.44449
   D58        0.61434   0.00363   0.00436   0.06122   0.06518   0.67952
   D59        3.09512   0.00037   0.00024   0.02221   0.02253   3.11765
   D60       -0.03472   0.00151   0.00088   0.02728   0.02806  -0.00666
   D61        2.35730   0.00065  -0.00923   0.05150   0.04181   2.39911
   D62        2.38912   0.00127  -0.00178   0.06469   0.06080   2.44993
   D63        0.83196   0.00100  -0.00415  -0.03384  -0.03549   0.79647
   D64        0.86378   0.00161   0.00331  -0.02065  -0.01649   0.84729
         Item               Value     Threshold  Converged?
 Maximum Force            0.064212     0.000450     NO 
 RMS     Force            0.008892     0.000300     NO 
 Maximum Displacement     1.424130     0.001800     NO 
 RMS     Displacement     0.392870     0.001200     NO 
 Predicted change in Energy=-3.074143D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 20:39:54 2021, MaxMem=  4294967296 cpu:        95.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.068022   -0.886277   -1.484058
      2          6           0       -3.063085    0.356802   -0.595408
      3          1           0       -2.115000   -1.403786   -1.424527
      4          1           0       -3.259773   -0.605949   -2.515709
      5          1           0       -3.848502   -1.575260   -1.179893
      6          7           0       -1.991362    1.296875   -0.991588
      7          1           0       -2.256569    2.228963   -0.693495
      8          1           0       -1.933883    1.344106   -1.997892
      9          6           0       -2.799245   -0.093797    0.832519
     10          1           0       -4.023608    0.864387   -0.664938
     11          8           0       -3.794373   -0.580762    1.524409
     12          1           0       -4.651970   -0.484000    1.108059
     13          8           0       -1.675648   -0.146910    1.276265
     14          1           0        2.649378    0.988778    1.379900
     15          6           0        3.316178    0.804675    0.547424
     16          7           0        1.411474    1.449931   -0.880626
     17          1           0        3.917149    1.687756    0.349326
     18          1           0        1.727091    2.360897   -0.577546
     19          8           0        0.686645   -1.043451   -0.351417
     20          6           0        2.500614    0.468217   -0.702896
     21          1           0        3.986592   -0.007536    0.814674
     22          6           0        1.853804   -0.904974   -0.630453
     23          1           0        1.158163    1.522580   -1.855575
     24          8           0        2.593407   -1.953724   -0.900293
     25          1           0        3.174063    0.459052   -1.560082
     26          1           0        3.498890   -1.740351   -1.129783
     27         29           0       -0.186454    0.851733    0.322149
     28         17           0        0.795158    1.417112    2.161902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528060   0.000000
     3  H    1.086098   2.164711   0.000000
     4  H    1.086120   2.157112   1.771363   0.000000
     5  H    1.084603   2.165956   1.759056   1.752304   0.000000
     6  N    2.483521   1.479624   2.737936   2.748190   3.425432
     7  H    3.314840   2.040852   3.708276   3.516192   4.152462
     8  H    2.554389   2.053492   2.812910   2.414297   3.585747
     9  C    2.463086   1.520403   2.697872   3.418335   2.710253
    10  H    2.156137   1.088615   3.060126   2.484086   2.499544
    11  O    3.109951   2.430521   3.491974   4.075412   2.881875
    12  H    3.064276   2.476551   3.700839   3.883913   2.659160
    13  O    3.178797   2.383667   3.011153   4.135122   3.576897
    14  H    6.663839   6.077292   6.023992   7.255136   7.439710
    15  C    6.909721   6.496280   6.185757   7.390249   7.744699
    16  N    5.088013   4.614971   4.568976   5.359168   6.075252
    17  H    7.666783   7.168517   7.006498   8.060876   8.561024
    18  H    5.861656   5.192543   5.445354   6.117799   6.851525
    19  O    3.924934   4.010077   3.021692   4.522144   4.640771
    20  C    5.783993   5.565852   5.032797   6.133693   6.686897
    21  H    7.471542   7.198543   6.647779   7.997460   8.235579
    22  C    4.995334   5.076328   4.078084   5.458230   5.767795
    23  H    4.878653   4.556972   4.411691   4.948189   5.926201
    24  O    5.790682   6.117793   4.769314   6.219790   6.459072
    25  H    6.385868   6.312137   5.609165   6.591032   7.321160
    26  H    6.631688   6.909640   5.631688   6.991937   7.349417
    27  Cu   3.819227   3.059718   3.443477   4.429850   4.642954
    28  Cl   5.789886   4.859326   5.411927   6.512702   6.456428
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.013894   0.000000
     8  H    1.009051   1.608897   0.000000
     9  C    2.431874   2.831683   3.290539   0.000000
    10  H    2.103276   2.232781   2.524649   2.158601   0.000000
    11  O    3.620305   3.895959   4.424155   1.306188   2.633296
    12  H    3.828690   4.042736   4.514079   1.913313   2.314413
    13  O    2.706907   3.140413   3.606926   1.209216   3.209970
    14  H    5.220665   5.468578   5.704561   5.582033   6.980371
    15  C    5.548045   5.884215   5.859416   6.187644   7.439479
    16  N    3.408083   3.754524   3.528582   4.800845   5.470786
    17  H    6.071354   6.284519   6.313644   6.965441   8.047503
    18  H    3.889790   3.987530   4.056350   5.338682   5.942872
    19  O    3.613677   4.414546   3.908768   3.801971   5.091623
    20  C    4.576883   5.072583   4.702016   5.546338   6.536350
    21  H    6.379655   6.800997   6.692495   6.786409   8.192241
    22  C    4.445656   5.169207   4.612463   4.944609   6.138062
    23  H    3.273671   3.675568   3.100460   5.049714   5.357386
    24  O    5.620928   6.407800   5.707605   5.961767   7.195974
    25  H    5.263720   5.777138   5.202510   6.458374   7.264438
    26  H    6.275883   7.005077   6.307337   6.799138   7.974254
    27  Cu   2.276345   2.685828   2.945935   2.825099   3.962102
    28  Cl   4.209946   4.257397   4.975629   4.119447   5.614004
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958218   0.000000
    13  O    2.176878   3.000069   0.000000
    14  H    6.633722   7.453365   4.472849   0.000000
    15  C    7.309848   8.091130   5.133717   1.082374   0.000000
    16  N    6.083481   6.667856   4.090525   2.618214   2.466491
    17  H    8.123704   8.872542   5.958573   1.777047   1.086389
    18  H    6.599859   7.185202   4.615663   2.562210   2.492505
    19  O    4.879788   5.562721   3.005589   3.313568   3.337354
    20  C    6.759297   7.439471   4.662255   2.152011   1.530245
    21  H    7.834266   8.656665   5.682733   1.760757   1.086538
    22  C    6.053961   6.747202   4.082556   2.874154   2.539456
    23  H    6.354208   6.824012   4.541597   3.602356   3.308598
    24  O    6.969070   7.660878   5.121212   3.723000   3.197975
    25  H    7.691189   8.321966   5.650818   3.033051   2.140381
    26  H    7.847360   8.545342   5.924860   3.803725   3.053452
    27  Cu   4.063810   4.726803   2.031089   3.029779   3.510185
    28  Cl   5.045958   5.864811   3.055388   2.057457   3.055677
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.801384   0.000000
    18  H    1.010610   2.471552   0.000000
    19  O    2.649979   4.287970   3.566966   0.000000
    20  C    1.477015   2.144999   2.048484   2.387291   0.000000
    21  H    3.410203   1.759371   3.557119   3.650005   2.176578
    22  C    2.409112   3.455375   3.268757   1.208013   1.519627
    23  H    1.009936   3.535658   1.630893   3.011534   2.059739
    24  O    3.603084   4.071144   4.412553   2.183026   2.431743
    25  H    2.133125   2.389086   2.583818   3.147321   1.090131
    26  H    3.820639   3.756944   4.501608   3.000041   2.461008
    27  Cu   2.087554   4.187987   2.597823   2.192651   2.901402
    28  Cl   3.104496   3.620153   3.043650   3.518937   3.466417
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.728108   0.000000
    23  H    4.179892   2.806753   0.000000
    24  O    2.944439   1.311374   3.880358   0.000000
    25  H    2.552914   2.113732   2.298317   2.567873   0.000000
    26  H    2.649795   1.911411   4.080747   0.958171   2.264519
    27  Cu   4.288967   2.855893   2.645849   4.134318   3.871701
    28  Cl   3.745650   3.782864   4.035222   4.896250   4.519981
                   26         27         28
    26  H    0.000000
    27  Cu   4.733790   0.000000
    28  Cl   5.302351   2.160533   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.76D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.920223    1.996599    0.220028
      2          6           0       -2.874188    0.536577    0.668564
      3          1           0       -1.996710    2.273198   -0.280200
      4          1           0       -3.071278    2.645294    1.077952
      5          1           0       -3.742336    2.163596   -0.467434
      6          7           0       -1.746146    0.293813    1.594778
      7          1           0       -1.970800   -0.510958    2.169109
      8          1           0       -1.660932    1.066299    2.238352
      9          6           0       -2.669873   -0.323386   -0.568507
     10          1           0       -3.805444    0.273863    1.167388
     11          8           0       -3.705749   -0.589553   -1.318336
     12          1           0       -4.546489   -0.326343   -0.941430
     13          8           0       -1.562025   -0.631936   -0.942235
     14          1           0        2.811405   -1.355334   -0.345426
     15          6           0        3.488732   -0.574312   -0.024856
     16          7           0        1.656176    0.149914    1.458659
     17          1           0        4.138872   -0.945244    0.762524
     18          1           0        2.010195   -0.639693    1.980696
     19          8           0        0.791698    1.231800   -0.800674
     20          6           0        2.688870    0.615238    0.510718
     21          1           0        4.109785   -0.287465   -0.868998
     22          6           0        1.971083    1.382586   -0.587111
     23          1           0        1.431612    0.878667    2.120822
     24          8           0        2.662685    2.240741   -1.297715
     25          1           0        3.382402    1.309993    0.984758
     26          1           0        3.583398    2.303881   -1.040046
     27         29           0       -0.000107   -0.461820    0.344931
     28         17           0        0.962350   -2.257135   -0.375086
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8127474      0.3598597      0.3105520
 Leave Link  202 at Fri Jul 23 20:39:55 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1592.3664955266 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 20:39:55 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 20:39:57 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 20:39:57 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991454    0.129855    0.007442    0.010068 Ang=  14.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03501887828    
 Leave Link  401 at Fri Jul 23 20:40:31 2021, MaxMem=  4294967296 cpu:       359.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.10859268072    
 DIIS: error= 2.48D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.10859268072     IErMin= 1 ErrMin= 2.48D-02
 ErrMax= 2.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D+00 BMatP= 1.56D+00
 IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.74D-02 MaxDP=8.06D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.59D-02    CP:  1.16D+00
 E= -2745.61391813175     Delta-E=        1.494674548967 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.56D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.10859268072     IErMin= 1 ErrMin= 2.48D-02
 ErrMax= 8.56D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D+01 BMatP= 1.56D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.916D+00 0.844D-01
 Coeff:      0.916D+00 0.844D-01
 Gap=     0.363 Goal=   None    Shift=    0.000
 Gap=     0.344 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=1.62D+01 DE= 1.49D+00 OVMax= 4.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.03D-02    CP:  1.13D+00 -2.45D-01
 E= -2747.38167401730     Delta-E=       -1.767755885543 Rises=F Damp=F
 DIIS: error= 1.90D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.38167401730     IErMin= 3 ErrMin= 1.90D-02
 ErrMax= 1.90D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-01 BMatP= 1.56D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.516D-01 0.134D+00 0.814D+00
 Coeff:      0.516D-01 0.134D+00 0.814D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=1.95D-02 MaxDP=2.25D+00 DE=-1.77D+00 OVMax= 7.71D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.59D-03    CP:  9.80D-01 -3.90D-02  6.44D-01
 E= -2747.44530475790     Delta-E=       -0.063630740604 Rises=F Damp=F
 DIIS: error= 3.62D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.44530475790     IErMin= 4 ErrMin= 3.62D-03
 ErrMax= 3.62D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-02 BMatP= 5.67D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-01 0.252D-01 0.249D+00 0.746D+00
 Coeff:     -0.198D-01 0.252D-01 0.249D+00 0.746D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.95D-03 MaxDP=3.06D-01 DE=-6.36D-02 OVMax= 3.24D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.12D-03    CP:  9.93D-01 -6.06D-02  6.87D-01  8.62D-01
 E= -2747.45061696294     Delta-E=       -0.005312205044 Rises=F Damp=F
 DIIS: error= 1.53D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.45061696294     IErMin= 5 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-02 BMatP= 4.11D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01-0.420D-02 0.523D-01 0.390D+00 0.572D+00
 Coeff:     -0.101D-01-0.420D-02 0.523D-01 0.390D+00 0.572D+00
 Gap=     0.292 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.03D-03 MaxDP=1.34D-01 DE=-5.31D-03 OVMax= 1.72D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.03D-04    CP:  9.86D-01 -5.23D-02  6.77D-01  8.95D-01  1.01D+00
 E= -2747.45347059361     Delta-E=       -0.002853630670 Rises=F Damp=F
 DIIS: error= 5.28D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.45347059361     IErMin= 6 ErrMin= 5.28D-04
 ErrMax= 5.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 1.43D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-02-0.374D-02 0.226D-01 0.881D-01 0.213D+00 0.684D+00
 Coeff:     -0.388D-02-0.374D-02 0.226D-01 0.881D-01 0.213D+00 0.684D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=7.22D-04 MaxDP=9.94D-02 DE=-2.85D-03 OVMax= 1.02D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.09D-04    CP:  9.90D-01 -5.96D-02  6.92D-01  8.62D-01  1.05D+00
                    CP:  1.13D+00
 E= -2747.45401149407     Delta-E=       -0.000540900453 Rises=F Damp=F
 DIIS: error= 4.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.45401149407     IErMin= 7 ErrMin= 4.37D-04
 ErrMax= 4.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-04 BMatP= 1.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04-0.570D-03 0.553D-02-0.806D-01-0.952D-01 0.166D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.183D-04-0.570D-03 0.553D-02-0.806D-01-0.952D-01 0.166D+00
 Coeff:      0.100D+01
 Gap=     0.291 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=6.73D-04 MaxDP=9.58D-02 DE=-5.41D-04 OVMax= 1.59D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.97D-04    CP:  9.92D-01 -6.52D-02  7.06D-01  8.23D-01  1.15D+00
                    CP:  1.44D+00  1.66D+00
 E= -2747.45452173780     Delta-E=       -0.000510243728 Rises=F Damp=F
 DIIS: error= 3.98D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.45452173780     IErMin= 8 ErrMin= 3.98D-04
 ErrMax= 3.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-04 BMatP= 4.83D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-03 0.441D-03-0.255D-02-0.334D-01-0.585D-01-0.126D+00
 Coeff-Com:  0.151D+00 0.107D+01
 Coeff:      0.906D-03 0.441D-03-0.255D-02-0.334D-01-0.585D-01-0.126D+00
 Coeff:      0.151D+00 0.107D+01
 Gap=     0.290 Goal=   None    Shift=    0.000
 Gap=     0.250 Goal=   None    Shift=    0.000
 RMSDP=3.31D-04 MaxDP=5.65D-02 DE=-5.10D-04 OVMax= 1.67D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.91D-01 -6.57D-02  7.10D-01  8.03D-01  1.20D+00
                    CP:  1.65D+00  2.04D+00  1.75D+00
 E= -2747.45494311094     Delta-E=       -0.000421373144 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.45494311094     IErMin= 9 ErrMin= 3.64D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-04 BMatP= 2.00D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03 0.334D-03-0.377D-02 0.361D-01 0.444D-01-0.128D+00
 Coeff-Com: -0.542D+00 0.294D+00 0.130D+01
 Coeff:      0.254D-03 0.334D-03-0.377D-02 0.361D-01 0.444D-01-0.128D+00
 Coeff:     -0.542D+00 0.294D+00 0.130D+01
 Gap=     0.290 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=4.17D-04 MaxDP=8.30D-02 DE=-4.21D-04 OVMax= 2.41D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.18D-05    CP:  9.90D-01 -6.44D-02  7.11D-01  7.83D-01  1.27D+00
                    CP:  1.88D+00  2.49D+00  2.71D+00  2.18D+00
 E= -2747.45545986125     Delta-E=       -0.000516750313 Rises=F Damp=F
 DIIS: error= 3.08D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.45545986125     IErMin=10 ErrMin= 3.08D-04
 ErrMax= 3.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-04 BMatP= 1.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-03-0.275D-03 0.255D-02 0.313D-01 0.571D-01 0.105D+00
 Coeff-Com: -0.214D+00-0.110D+01 0.201D+00 0.192D+01
 Coeff:     -0.722D-03-0.275D-03 0.255D-02 0.313D-01 0.571D-01 0.105D+00
 Coeff:     -0.214D+00-0.110D+01 0.201D+00 0.192D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=7.16D-04 MaxDP=1.38D-01 DE=-5.17D-04 OVMax= 4.46D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.37D-04    CP:  9.87D-01 -6.25D-02  7.14D-01  7.50D-01  1.41D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.45617674963     Delta-E=       -0.000716888379 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.45617674963     IErMin=11 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.915D-03-0.471D-03 0.407D-02-0.141D-03 0.126D-01 0.184D+00
 Coeff-Com:  0.279D+00-0.816D+00-0.938D+00 0.112D+01 0.116D+01
 Coeff:     -0.915D-03-0.471D-03 0.407D-02-0.141D-03 0.126D-01 0.184D+00
 Coeff:      0.279D+00-0.816D+00-0.938D+00 0.112D+01 0.116D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=6.18D-04 MaxDP=1.20D-01 DE=-7.17D-04 OVMax= 3.79D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  9.83D-01 -5.89D-02  7.12D-01  7.34D-01  1.49D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2747.45656825978     Delta-E=       -0.000391510144 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.45656825978     IErMin=12 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-05 BMatP= 7.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-03-0.445D-04-0.158D-03-0.620D-02-0.117D-01 0.272D-01
 Coeff-Com:  0.216D+00 0.451D+00-0.506D+00-0.851D+00 0.430D+00 0.125D+01
 Coeff:     -0.375D-03-0.445D-04-0.158D-03-0.620D-02-0.117D-01 0.272D-01
 Coeff:      0.216D+00 0.451D+00-0.506D+00-0.851D+00 0.430D+00 0.125D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.93D-04 MaxDP=7.44D-02 DE=-3.92D-04 OVMax= 2.41D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.87D-05    CP:  9.79D-01 -5.50D-02  7.06D-01  7.37D-01  1.54D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.77D+00
 E= -2747.45672807713     Delta-E=       -0.000159817357 Rises=F Damp=F
 DIIS: error= 6.46D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.45672807713     IErMin=13 ErrMin= 6.46D-05
 ErrMax= 6.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-05 BMatP= 3.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03 0.157D-03-0.253D-02 0.112D-02-0.812D-03-0.464D-01
 Coeff-Com: -0.375D-01 0.343D+00 0.136D+00-0.572D+00-0.335D+00 0.324D+00
 Coeff-Com:  0.119D+01
 Coeff:      0.143D-03 0.157D-03-0.253D-02 0.112D-02-0.812D-03-0.464D-01
 Coeff:     -0.375D-01 0.343D+00 0.136D+00-0.572D+00-0.335D+00 0.324D+00
 Coeff:      0.119D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=3.71D-04 MaxDP=5.93D-02 DE=-1.60D-04 OVMax= 2.08D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.92D-05    CP:  9.77D-01 -5.23D-02  7.04D-01  7.36D-01  1.60D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00  1.55D+00
 E= -2747.45678697145     Delta-E=       -0.000058894318 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.45678697145     IErMin=14 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-06 BMatP= 1.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-04 0.584D-04-0.361D-03 0.268D-02 0.469D-02-0.167D-01
 Coeff-Com: -0.664D-01-0.518D-01 0.155D+00 0.807D-01-0.193D+00-0.228D+00
 Coeff-Com:  0.483D+00 0.831D+00
 Coeff:      0.818D-04 0.584D-04-0.361D-03 0.268D-02 0.469D-02-0.167D-01
 Coeff:     -0.664D-01-0.518D-01 0.155D+00 0.807D-01-0.193D+00-0.228D+00
 Coeff:      0.483D+00 0.831D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.87D-02 DE=-5.89D-05 OVMax= 4.93D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  9.76D-01 -5.17D-02  7.03D-01  7.34D-01  1.62D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.51D+00  1.66D+00  1.61D+00
 E= -2747.45679225728     Delta-E=       -0.000005285829 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.45679225728     IErMin=15 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-07 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-04-0.320D-04 0.961D-03 0.196D-02 0.373D-02 0.699D-02
 Coeff-Com: -0.242D-01-0.122D+00 0.482D-01 0.203D+00-0.395D-03-0.227D+00
 Coeff-Com: -0.109D+00 0.260D+00 0.958D+00
 Coeff:     -0.458D-04-0.320D-04 0.961D-03 0.196D-02 0.373D-02 0.699D-02
 Coeff:     -0.242D-01-0.122D+00 0.482D-01 0.203D+00-0.395D-03-0.227D+00
 Coeff:     -0.109D+00 0.260D+00 0.958D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.38D-05 MaxDP=5.40D-03 DE=-5.29D-06 OVMax= 1.18D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  9.76D-01 -5.14D-02  7.03D-01  7.35D-01  1.62D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.55D+00  1.80D+00  1.72D+00  1.32D+00
 E= -2747.45679382675     Delta-E=       -0.000001569471 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.45679382675     IErMin=16 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-07 BMatP= 9.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.860D-05 0.232D-04-0.876D-03-0.141D-02 0.486D-02
 Coeff-Com:  0.177D-01 0.588D-02-0.415D-01-0.115D-01 0.353D-01 0.452D-01
 Coeff-Com: -0.751D-01-0.119D+00 0.258D-01 0.111D+01
 Coeff:     -0.103D-04-0.860D-05 0.232D-04-0.876D-03-0.141D-02 0.486D-02
 Coeff:      0.177D-01 0.588D-02-0.415D-01-0.115D-01 0.353D-01 0.452D-01
 Coeff:     -0.751D-01-0.119D+00 0.258D-01 0.111D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=3.64D-03 DE=-1.57D-06 OVMax= 6.44D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.95D-06    CP:  9.76D-01 -5.13D-02  7.03D-01  7.35D-01  1.63D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  1.80D+00  1.84D+00  1.42D+00
                    CP:  1.14D+00
 E= -2747.45679463827     Delta-E=       -0.000000811517 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.45679463827     IErMin=17 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-07 BMatP= 3.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.135D-04-0.519D-03-0.117D-02-0.221D-02-0.730D-02
 Coeff-Com:  0.118D-01 0.955D-01-0.117D-01-0.163D+00-0.288D-02 0.166D+00
 Coeff-Com:  0.367D-01-0.219D+00-0.564D+00-0.180D+00 0.184D+01
 Coeff:      0.195D-04 0.135D-04-0.519D-03-0.117D-02-0.221D-02-0.730D-02
 Coeff:      0.118D-01 0.955D-01-0.117D-01-0.163D+00-0.288D-02 0.166D+00
 Coeff:      0.367D-01-0.219D+00-0.564D+00-0.180D+00 0.184D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.68D-03 DE=-8.12D-07 OVMax= 1.39D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.41D-06    CP:  9.76D-01 -5.11D-02  7.03D-01  7.35D-01  1.63D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.62D+00  1.82D+00  2.01D+00  1.46D+00
                    CP:  1.45D+00  2.73D+00
 E= -2747.45679586939     Delta-E=       -0.000001231118 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.45679586939     IErMin=18 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-07 BMatP= 2.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04 0.674D-05 0.312D-04 0.446D-03 0.947D-03-0.774D-02
 Coeff-Com: -0.179D-01 0.101D-01 0.512D-01-0.221D-01-0.340D-01-0.141D-01
 Coeff-Com:  0.667D-01 0.932D-01-0.237D-02-0.144D+01 0.247D+00 0.207D+01
 Coeff:      0.187D-04 0.674D-05 0.312D-04 0.446D-03 0.947D-03-0.774D-02
 Coeff:     -0.179D-01 0.101D-01 0.512D-01-0.221D-01-0.340D-01-0.141D-01
 Coeff:      0.667D-01 0.932D-01-0.237D-02-0.144D+01 0.247D+00 0.207D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.00D-05 MaxDP=6.80D-03 DE=-1.23D-06 OVMax= 2.31D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  9.75D-01 -5.08D-02  7.03D-01  7.36D-01  1.64D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.69D+00  1.82D+00  2.29D+00  1.50D+00
                    CP:  1.67D+00  3.00D+00  2.63D+00
 E= -2747.45679704100     Delta-E=       -0.000001171609 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.45679704100     IErMin=19 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-08 BMatP= 1.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-05-0.426D-05 0.241D-03 0.414D-03 0.754D-03 0.439D-03
 Coeff-Com: -0.739D-02-0.274D-01 0.146D-01 0.470D-01-0.463D-02-0.577D-01
 Coeff-Com: -0.493D-02 0.944D-01 0.229D+00-0.217D+00-0.565D+00 0.272D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.292D-05-0.426D-05 0.241D-03 0.414D-03 0.754D-03 0.439D-03
 Coeff:     -0.739D-02-0.274D-01 0.146D-01 0.470D-01-0.463D-02-0.577D-01
 Coeff:     -0.493D-02 0.944D-01 0.229D+00-0.217D+00-0.565D+00 0.272D+00
 Coeff:      0.123D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=2.60D-03 DE=-1.17D-06 OVMax= 9.52D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.65D-06    CP:  9.75D-01 -5.08D-02  7.03D-01  7.36D-01  1.64D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  1.82D+00  2.39D+00  1.46D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2747.45679721825     Delta-E=       -0.000000177255 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679721825     IErMin=20 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.69D-09 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-05-0.162D-05 0.118D-03 0.441D-04 0.536D-04 0.141D-02
 Coeff-Com:  0.371D-04-0.140D-01-0.207D-02 0.245D-01 0.318D-02-0.232D-01
 Coeff-Com: -0.117D-01 0.247D-01 0.920D-01 0.172D+00-0.246D+00-0.304D+00
 Coeff-Com:  0.454D+00 0.829D+00
 Coeff:     -0.399D-05-0.162D-05 0.118D-03 0.441D-04 0.536D-04 0.141D-02
 Coeff:      0.371D-04-0.140D-01-0.207D-02 0.245D-01 0.318D-02-0.232D-01
 Coeff:     -0.117D-01 0.247D-01 0.920D-01 0.172D+00-0.246D+00-0.304D+00
 Coeff:      0.454D+00 0.829D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.79D-06 MaxDP=7.45D-04 DE=-1.77D-07 OVMax= 2.03D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.45679723404     Delta-E=       -0.000000015790 Rises=F Damp=F
 DIIS: error= 9.71D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679723404     IErMin=20 ErrMin= 9.71D-07
 ErrMax= 9.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-09 BMatP= 8.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-06-0.160D-04-0.467D-04-0.101D-03 0.129D-03 0.116D-02
 Coeff-Com:  0.319D-02-0.203D-02-0.545D-02 0.669D-03 0.652D-02-0.932D-03
 Coeff-Com: -0.154D-01-0.301D-01 0.780D-01 0.725D-01-0.113D+00-0.169D+00
 Coeff-Com:  0.154D+00 0.102D+01
 Coeff:     -0.946D-06-0.160D-04-0.467D-04-0.101D-03 0.129D-03 0.116D-02
 Coeff:      0.319D-02-0.203D-02-0.545D-02 0.669D-03 0.652D-02-0.932D-03
 Coeff:     -0.154D-01-0.301D-01 0.780D-01 0.725D-01-0.113D+00-0.169D+00
 Coeff:      0.154D+00 0.102D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=4.48D-04 DE=-1.58D-08 OVMax= 6.45D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  1.00D+00
 E= -2747.45679723833     Delta-E=       -0.000000004293 Rises=F Damp=F
 DIIS: error= 8.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679723833     IErMin=20 ErrMin= 8.43D-07
 ErrMax= 8.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-09 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04 0.108D-05 0.301D-04-0.239D-03-0.228D-03 0.175D-02
 Coeff-Com:  0.901D-03-0.386D-02-0.825D-03 0.367D-02 0.329D-02-0.140D-02
 Coeff-Com: -0.133D-01-0.461D-01 0.377D-01 0.757D-01-0.761D-01-0.214D+00
 Coeff-Com: -0.704D-03 0.123D+01
 Coeff:     -0.202D-04 0.108D-05 0.301D-04-0.239D-03-0.228D-03 0.175D-02
 Coeff:      0.901D-03-0.386D-02-0.825D-03 0.367D-02 0.329D-02-0.140D-02
 Coeff:     -0.133D-01-0.461D-01 0.377D-01 0.757D-01-0.761D-01-0.214D+00
 Coeff:     -0.704D-03 0.123D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=3.42D-04 DE=-4.29D-09 OVMax= 4.19D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.14D-07    CP:  1.00D+00  1.58D+00
 E= -2747.45679724162     Delta-E=       -0.000000003288 Rises=F Damp=F
 DIIS: error= 7.34D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679724162     IErMin=20 ErrMin= 7.34D-07
 ErrMax= 7.34D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.20D-10 BMatP= 1.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04 0.262D-04-0.357D-03-0.803D-03 0.627D-03 0.191D-02
 Coeff-Com: -0.760D-03-0.790D-03-0.639D-03 0.688D-03 0.311D-02 0.773D-02
 Coeff-Com: -0.478D-01-0.186D-01 0.732D-01 0.777D-01-0.128D+00-0.590D+00
 Coeff-Com: -0.855D-01 0.171D+01
 Coeff:      0.207D-04 0.262D-04-0.357D-03-0.803D-03 0.627D-03 0.191D-02
 Coeff:     -0.760D-03-0.790D-03-0.639D-03 0.688D-03 0.311D-02 0.773D-02
 Coeff:     -0.478D-01-0.186D-01 0.732D-01 0.777D-01-0.128D+00-0.590D+00
 Coeff:     -0.855D-01 0.171D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=3.61D-04 DE=-3.29D-09 OVMax= 5.71D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  1.00D+00  2.21D+00  1.91D+00
 E= -2747.45679724567     Delta-E=       -0.000000004053 Rises=F Damp=F
 DIIS: error= 5.47D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679724567     IErMin=20 ErrMin= 5.47D-07
 ErrMax= 5.47D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-10 BMatP= 9.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-04 0.199D-03 0.470D-03-0.289D-03-0.175D-02 0.162D-02
 Coeff-Com:  0.577D-03-0.151D-02-0.718D-03 0.765D-03 0.416D-02 0.595D-01
 Coeff-Com: -0.359D-01-0.930D-01 0.909D-01 0.232D+00-0.478D-01-0.148D+01
 Coeff-Com:  0.221D+00 0.205D+01
 Coeff:     -0.394D-04 0.199D-03 0.470D-03-0.289D-03-0.175D-02 0.162D-02
 Coeff:      0.577D-03-0.151D-02-0.718D-03 0.765D-03 0.416D-02 0.595D-01
 Coeff:     -0.359D-01-0.930D-01 0.909D-01 0.232D+00-0.478D-01-0.148D+01
 Coeff:      0.221D+00 0.205D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=7.36D-04 DE=-4.05D-09 OVMax= 9.27D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.45679724985     Delta-E=       -0.000000004175 Rises=F Damp=F
 DIIS: error= 2.46D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679724985     IErMin=20 ErrMin= 2.46D-07
 ErrMax= 2.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-10 BMatP= 5.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03 0.237D-03-0.140D-03-0.770D-03 0.362D-03 0.304D-03
 Coeff-Com: -0.996D-04-0.478D-03-0.142D-02-0.178D-02 0.349D-01 0.135D-02
 Coeff-Com: -0.588D-01-0.758D-02 0.127D+00 0.250D+00-0.562D+00-0.621D+00
 Coeff-Com:  0.831D+00 0.101D+01
 Coeff:      0.155D-03 0.237D-03-0.140D-03-0.770D-03 0.362D-03 0.304D-03
 Coeff:     -0.996D-04-0.478D-03-0.142D-02-0.178D-02 0.349D-01 0.135D-02
 Coeff:     -0.588D-01-0.758D-02 0.127D+00 0.250D+00-0.562D+00-0.621D+00
 Coeff:      0.831D+00 0.101D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=3.24D-04 DE=-4.18D-09 OVMax= 4.48D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.96D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2747.45679725066     Delta-E=       -0.000000000813 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679725066     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.566D-04 0.356D-03-0.664D-04-0.702D-03 0.147D-03 0.737D-03
 Coeff-Com: -0.488D-03-0.207D-02-0.237D-02 0.942D-02 0.896D-02-0.140D-01
 Coeff-Com: -0.243D-01 0.145D-01 0.148D+00 0.496D-01-0.330D+00-0.101D+00
 Coeff-Com:  0.406D+00 0.838D+00
 Coeff:      0.566D-04 0.356D-03-0.664D-04-0.702D-03 0.147D-03 0.737D-03
 Coeff:     -0.488D-03-0.207D-02-0.237D-02 0.942D-02 0.896D-02-0.140D-01
 Coeff:     -0.243D-01 0.145D-01 0.148D+00 0.496D-01-0.330D+00-0.101D+00
 Coeff:      0.406D+00 0.838D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=7.39D-05 DE=-8.13D-10 OVMax= 1.40D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.28D+00
 E= -2747.45679725073     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679725073     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-11 BMatP= 4.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.584D-04 0.534D-04-0.293D-03 0.253D-04 0.396D-03 0.756D-04
 Coeff-Com: -0.303D-03-0.819D-03-0.514D-02 0.335D-02 0.924D-02-0.805D-02
 Coeff-Com: -0.277D-01-0.674D-02 0.152D+00 0.362D-01-0.216D+00-0.120D+00
 Coeff-Com:  0.167D+00 0.102D+01
 Coeff:      0.584D-04 0.534D-04-0.293D-03 0.253D-04 0.396D-03 0.756D-04
 Coeff:     -0.303D-03-0.819D-03-0.514D-02 0.335D-02 0.924D-02-0.805D-02
 Coeff:     -0.277D-01-0.674D-02 0.152D+00 0.362D-01-0.216D+00-0.120D+00
 Coeff:      0.167D+00 0.102D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=4.28D-05 DE=-6.73D-11 OVMax= 3.84D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.37D+00  1.12D+00
 E= -2747.45679725081     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679725081     IErMin=20 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-04 0.119D-03-0.154D-04-0.198D-03 0.259D-04 0.395D-03
 Coeff-Com:  0.645D-03-0.548D-03-0.390D-02 0.195D-02 0.985D-02 0.186D-02
 Coeff-Com: -0.471D-01-0.492D-01 0.985D-01 0.858D-01-0.131D+00-0.291D+00
 Coeff-Com: -0.792D-01 0.140D+01
 Coeff:     -0.318D-04 0.119D-03-0.154D-04-0.198D-03 0.259D-04 0.395D-03
 Coeff:      0.645D-03-0.548D-03-0.390D-02 0.195D-02 0.985D-02 0.186D-02
 Coeff:     -0.471D-01-0.492D-01 0.985D-01 0.858D-01-0.131D+00-0.291D+00
 Coeff:     -0.792D-01 0.140D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=7.56D-08 MaxDP=9.36D-06 DE=-8.37D-11 OVMax= 3.42D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.40D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.39D+00  1.35D+00  1.32D+00
 E= -2747.45679725074     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45679725081     IErMin=20 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-12 BMatP= 5.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04-0.278D-04-0.925D-04 0.596D-04 0.216D-03 0.337D-03
 Coeff-Com:  0.804D-03-0.925D-03-0.229D-02 0.271D-02 0.757D-02-0.569D-03
 Coeff-Com: -0.510D-01 0.734D-02 0.599D-01 0.277D-01-0.716D-01-0.334D+00
 Coeff-Com:  0.124D+00 0.123D+01
 Coeff:      0.328D-04-0.278D-04-0.925D-04 0.596D-04 0.216D-03 0.337D-03
 Coeff:      0.804D-03-0.925D-03-0.229D-02 0.271D-02 0.757D-02-0.569D-03
 Coeff:     -0.510D-01 0.734D-02 0.599D-01 0.277D-01-0.716D-01-0.334D+00
 Coeff:      0.124D+00 0.123D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.62D-08 MaxDP=1.09D-05 DE= 6.91D-11 OVMax= 2.64D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.42D+00  1.38D+00  1.60D+00  1.40D+00
 E= -2747.45679725080     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.45679725081     IErMin=20 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-12 BMatP= 2.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-05 0.193D-04-0.247D-04-0.137D-03-0.103D-03 0.176D-02
 Coeff-Com:  0.139D-02-0.408D-02-0.293D-02 0.725D-02 0.237D-01-0.366D-01
 Coeff-Com: -0.418D-01 0.358D-01 0.851D-01 0.545D-01-0.282D+00-0.373D+00
 Coeff-Com:  0.563D+00 0.968D+00
 Coeff:     -0.377D-05 0.193D-04-0.247D-04-0.137D-03-0.103D-03 0.176D-02
 Coeff:      0.139D-02-0.408D-02-0.293D-02 0.725D-02 0.237D-01-0.366D-01
 Coeff:     -0.418D-01 0.358D-01 0.851D-01 0.545D-01-0.282D+00-0.373D+00
 Coeff:      0.563D+00 0.968D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.27D-08 MaxDP=9.11D-06 DE=-5.09D-11 OVMax= 2.45D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.46D+00  1.38D+00  1.94D+00  1.62D+00  2.15D+00
 E= -2747.45679725076     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.45679725081     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 2.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04-0.874D-04-0.169D-03-0.368D-04 0.739D-04 0.511D-03
 Coeff-Com:  0.352D-03-0.159D-02-0.259D-02 0.527D-02 0.206D-01-0.696D-02
 Coeff-Com: -0.315D-01-0.107D-01 0.589D-01 0.194D+00-0.129D+00-0.727D+00
 Coeff-Com:  0.318D-01 0.160D+01
 Coeff:      0.373D-04-0.874D-04-0.169D-03-0.368D-04 0.739D-04 0.511D-03
 Coeff:      0.352D-03-0.159D-02-0.259D-02 0.527D-02 0.206D-01-0.696D-02
 Coeff:     -0.315D-01-0.107D-01 0.589D-01 0.194D+00-0.129D+00-0.727D+00
 Coeff:      0.318D-01 0.160D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=1.31D-05 DE= 3.55D-11 OVMax= 3.25D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.50D+00  1.41D+00  2.30D+00  1.95D+00  3.00D+00
                    CP:  1.91D+00
 E= -2747.45679725076     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.45679725081     IErMin=20 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-06 0.833D-04 0.529D-04-0.202D-02-0.644D-03 0.419D-02
 Coeff-Com:  0.124D-02-0.756D-02-0.159D-01 0.386D-01 0.241D-01-0.417D-01
 Coeff-Com: -0.519D-01-0.833D-02 0.233D+00 0.189D+00-0.644D+00-0.542D+00
 Coeff-Com:  0.513D+00 0.131D+01
 Coeff:     -0.713D-06 0.833D-04 0.529D-04-0.202D-02-0.644D-03 0.419D-02
 Coeff:      0.124D-02-0.756D-02-0.159D-01 0.386D-01 0.241D-01-0.417D-01
 Coeff:     -0.519D-01-0.833D-02 0.233D+00 0.189D+00-0.644D+00-0.542D+00
 Coeff:      0.513D+00 0.131D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=1.01D-05 DE= 2.73D-12 OVMax= 3.08D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.52D+00  1.44D+00  2.60D+00  2.25D+00  3.00D+00
                    CP:  2.57D+00  2.32D+00
 E= -2747.45679725084     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 1.15D-08 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45679725084     IErMin=20 ErrMin= 1.15D-08
 ErrMax= 1.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-13 BMatP= 6.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03 0.345D-04 0.801D-04-0.239D-03-0.183D-03 0.170D-03
 Coeff-Com:  0.314D-03-0.470D-02-0.238D-02 0.857D-02 0.203D-02 0.359D-02
 Coeff-Com: -0.262D-01-0.644D-01 0.388D-01 0.400D+00-0.148D-01-0.113D+01
 Coeff-Com:  0.147D+00 0.165D+01
 Coeff:      0.107D-03 0.345D-04 0.801D-04-0.239D-03-0.183D-03 0.170D-03
 Coeff:      0.314D-03-0.470D-02-0.238D-02 0.857D-02 0.203D-02 0.359D-02
 Coeff:     -0.262D-01-0.644D-01 0.388D-01 0.400D+00-0.148D-01-0.113D+01
 Coeff:      0.147D+00 0.165D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.17D-08 MaxDP=1.01D-05 DE=-8.37D-11 OVMax= 3.06D-06

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.55D+00  1.46D+00  2.92D+00  2.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00
 E= -2747.45679725081     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 2.61D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45679725084     IErMin=20 ErrMin= 2.61D-09
 ErrMax= 2.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-14 BMatP= 2.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04 0.573D-03 0.854D-05-0.114D-02-0.633D-04 0.215D-02
 Coeff-Com:  0.273D-02-0.101D-01-0.362D-02 0.930D-02 0.137D-01 0.813D-03
 Coeff-Com: -0.672D-01-0.548D-01 0.232D+00 0.148D+00-0.345D+00-0.300D+00
 Coeff-Com:  0.361D+00 0.101D+01
 Coeff:      0.168D-04 0.573D-03 0.854D-05-0.114D-02-0.633D-04 0.215D-02
 Coeff:      0.273D-02-0.101D-01-0.362D-02 0.930D-02 0.137D-01 0.813D-03
 Coeff:     -0.672D-01-0.548D-01 0.232D+00 0.148D+00-0.345D+00-0.300D+00
 Coeff:      0.361D+00 0.101D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=2.35D-06 DE= 3.46D-11 OVMax= 7.16D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  3.11D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.55D+00  1.46D+00  2.99D+00  2.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00  1.43D+00
 E= -2747.45679725073     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 1.20D-09 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.45679725084     IErMin=20 ErrMin= 1.20D-09
 ErrMax= 1.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-15 BMatP= 3.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-04 0.230D-04-0.136D-03 0.198D-05 0.303D-03 0.774D-03
 Coeff-Com: -0.194D-02-0.183D-02 0.325D-02 0.223D-02 0.218D-03-0.128D-01
 Coeff-Com: -0.447D-02 0.187D-01 0.220D-01 0.359D-01-0.845D-01-0.116D+00
 Coeff-Com:  0.305D+00 0.833D+00
 Coeff:      0.525D-04 0.230D-04-0.136D-03 0.198D-05 0.303D-03 0.774D-03
 Coeff:     -0.194D-02-0.183D-02 0.325D-02 0.223D-02 0.218D-03-0.128D-01
 Coeff:     -0.447D-02 0.187D-01 0.220D-01 0.359D-01-0.845D-01-0.116D+00
 Coeff:      0.305D+00 0.833D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.20D-09 MaxDP=2.72D-07 DE= 7.28D-11 OVMax= 1.35D-07

 SCF Done:  E(UBHandHLYP) =  -2747.45679725     A.U. after   35 cycles
            NFock= 35  Conv=0.22D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739322995813D+03 PE=-9.693008414433D+03 EE= 2.613862125843D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Jul 23 20:48:49 2021, MaxMem=  4294967296 cpu:      5490.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11797102D+03


 **** Warning!!: The largest beta MO coefficient is  0.11559701D+03

 Leave Link  801 at Fri Jul 23 20:48:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 20:48:53 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 20:48:53 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 20:55:17 2021, MaxMem=  4294967296 cpu:      4477.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 5.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.45D-03 6.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.47D-05 6.75D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.26D-07 5.74D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.92D-09 3.99D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.06D-11 4.48D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-13 4.21D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.85D-15 3.75D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.13D-15 3.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.04D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.70 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 21:12:53 2021, MaxMem=  4294967296 cpu:     16865.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 21:12:55 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 21:12:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 21:16:32 2021, MaxMem=  4294967296 cpu:      3461.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.07970132D+00 2.63956592D+00 3.37178241D+00
 Polarizability= 1.50695495D+02-3.39812260D+00 1.16869919D+02
                -7.00141520D-01 3.16592132D+00 1.03547414D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000931254    0.000534425   -0.000741708
      2        6           0.001698737    0.006664235   -0.001788677
      3        1           0.000055425    0.000122410   -0.000200706
      4        1          -0.000103702    0.000130110    0.000234882
      5        1          -0.000098657   -0.000295987   -0.000207116
      6        7           0.000760713   -0.001762736    0.010798367
      7        1           0.002347754   -0.001008651   -0.000930299
      8        1           0.002020520   -0.002443293   -0.000271813
      9        6          -0.003547807   -0.009555732   -0.007513824
     10        1          -0.001596792   -0.002193212    0.001777785
     11        8           0.000726735    0.002045609    0.001910475
     12        1           0.000274028    0.000255978   -0.000218672
     13        8           0.001451445    0.008940080    0.000469049
     14        1           0.009607721   -0.001591198   -0.004147457
     15        6           0.008135353   -0.005100936   -0.003063163
     16        7          -0.001739222   -0.000359769    0.000296077
     17        1           0.000272760   -0.000284347    0.000320479
     18        1          -0.000086201    0.000154950   -0.000116772
     19        8          -0.001874296   -0.002038446   -0.003194511
     20        6           0.003196523   -0.002108282   -0.000183865
     21        1           0.001154984    0.000148529   -0.002364268
     22        6           0.000989322    0.000584549    0.000069629
     23        1           0.000464930    0.001049860   -0.000180840
     24        8           0.000008234    0.000133709    0.001298561
     25        1          -0.002953228    0.003171340   -0.002321489
     26        1           0.000264942   -0.000121420    0.000810984
     27       29          -0.006446740   -0.006101782   -0.007352116
     28       17          -0.015914736    0.011030007    0.016811011
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016811011 RMS     0.004265516
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 21:16:32 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.029910656 RMS     0.004714211
 Search for a local minimum.
 Step number   9 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47142D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.03D-02 DEPred=-3.07D-02 R= 6.61D-01
 TightC=F SS=  1.41D+00  RLast= 1.28D+00 DXNew= 5.0454D+00 3.8298D+00
 Trust test= 6.61D-01 RLast= 1.28D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00035   0.00143   0.00219   0.00267   0.00381
     Eigenvalues ---    0.00516   0.00678   0.00902   0.01223   0.01298
     Eigenvalues ---    0.02248   0.02377   0.02947   0.03078   0.03573
     Eigenvalues ---    0.03868   0.03991   0.04370   0.04557   0.04613
     Eigenvalues ---    0.04701   0.04840   0.04913   0.05044   0.05350
     Eigenvalues ---    0.05664   0.05738   0.05927   0.06384   0.08602
     Eigenvalues ---    0.08719   0.09370   0.10243   0.11146   0.13238
     Eigenvalues ---    0.13529   0.14058   0.15031   0.15874   0.16197
     Eigenvalues ---    0.16507   0.16634   0.17009   0.17178   0.18568
     Eigenvalues ---    0.20017   0.20684   0.21277   0.22373   0.22739
     Eigenvalues ---    0.25881   0.26601   0.28209   0.29211   0.30760
     Eigenvalues ---    0.31275   0.31585   0.34146   0.34898   0.35847
     Eigenvalues ---    0.36045   0.36116   0.36294   0.36433   0.36909
     Eigenvalues ---    0.38787   0.42719   0.46400   0.47623   0.47812
     Eigenvalues ---    0.48082   0.51481   0.52233   0.56434   0.56437
     Eigenvalues ---    0.75394   0.90253   0.99253
 Eigenvalue     1 is  -3.45D-04 should be greater than     0.000000 Eigenvector:
                          D27       D26       R24       A46       R13
   1                    0.70051   0.58415   0.14980  -0.11737   0.10604
                          D24       D25       A47       D40       D61
   1                   -0.09110  -0.08913   0.08844  -0.08356   0.08302
 RFO step:  Lambda=-1.48189750D-02 EMin=-3.45417532D-04
 Quintic linear search produced a step of -0.00827.
 Iteration  1 RMS(Cart)=  0.19050815 RMS(Int)=  0.06228053
 Iteration  2 RMS(Cart)=  0.14358349 RMS(Int)=  0.03732585
 Iteration  3 RMS(Cart)=  0.15531382 RMS(Int)=  0.01414072
 Iteration  4 RMS(Cart)=  0.09072747 RMS(Int)=  0.00158524
 Iteration  5 RMS(Cart)=  0.00280597 RMS(Int)=  0.00036625
 Iteration  6 RMS(Cart)=  0.00000254 RMS(Int)=  0.00036625
 Iteration  7 RMS(Cart)=  0.00000000 RMS(Int)=  0.00036625
 ITry= 1 IFail=0 DXMaxC= 2.05D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88762   0.00013  -0.00001   0.00103   0.00101   2.88863
    R2        2.05243  -0.00002   0.00001  -0.00033  -0.00032   2.05211
    R3        2.05247  -0.00017   0.00000   0.00048   0.00048   2.05295
    R4        2.04960   0.00020   0.00000   0.00110   0.00110   2.05070
    R5        2.79608  -0.00217  -0.00012   0.00784   0.00771   2.80380
    R6        2.87315  -0.00926   0.00002  -0.00888  -0.00887   2.86428
    R7        2.05718   0.00027   0.00001  -0.00173  -0.00171   2.05547
    R8        1.91598  -0.00181  -0.00003  -0.00186  -0.00189   1.91410
    R9        1.90683   0.00027   0.00001   0.00205   0.00206   1.90889
   R10        2.46834  -0.00072   0.00016  -0.00211  -0.00195   2.46639
   R11        2.28509  -0.00460  -0.00015  -0.00047  -0.00062   2.28446
   R12        1.81077  -0.00012  -0.00001  -0.00007  -0.00008   1.81069
   R13        3.83820  -0.00275   0.00525   0.09407   0.09933   3.93753
   R14        2.04539   0.00088  -0.00022   0.00109   0.00190   2.04729
   R15        3.88803   0.01119  -0.00217   0.30580   0.30460   4.19263
   R16        2.05298  -0.00014  -0.00001  -0.00070  -0.00071   2.05227
   R17        2.89174   0.00147  -0.00008  -0.00001  -0.00005   2.89169
   R18        2.05326   0.00002   0.00000  -0.00052  -0.00053   2.05273
   R19        5.77439   0.01068  -0.00210   0.25426   0.25099   6.02539
   R20        1.90978   0.00008  -0.00003   0.00035   0.00032   1.91010
   R21        2.79115   0.00157  -0.00019  -0.00051  -0.00070   2.79046
   R22        1.90850   0.00013  -0.00002  -0.00192  -0.00194   1.90656
   R23        2.28281   0.00100   0.00002  -0.00174  -0.00175   2.28107
   R24        4.14351   0.00068  -0.00065   0.17128   0.17116   4.31467
   R25        2.87168   0.00093  -0.00004   0.00278   0.00219   2.87387
   R26        2.06005  -0.00003   0.00001   0.00037   0.00038   2.06043
   R27        2.47814  -0.00029  -0.00005   0.00564   0.00558   2.48372
   R28        1.81068   0.00003   0.00000   0.00005   0.00005   1.81074
   R29        4.08282   0.00760  -0.00117   0.01953   0.01836   4.10117
    A1        1.93148   0.00003   0.00004  -0.00396  -0.00393   1.92755
    A2        1.92090  -0.00042   0.00003  -0.00293  -0.00291   1.91799
    A3        1.93478   0.00053   0.00009  -0.00375  -0.00367   1.93111
    A4        1.90706   0.00007  -0.00005   0.00727   0.00721   1.91427
    A5        1.88954  -0.00011  -0.00005   0.00700   0.00695   1.89649
    A6        1.87894  -0.00011  -0.00005  -0.00329  -0.00336   1.87557
    A7        1.94280   0.00100  -0.00018  -0.01401  -0.01421   1.92859
    A8        1.88141   0.00682   0.00043   0.01564   0.01550   1.89691
    A9        1.91698  -0.00313  -0.00008   0.00812   0.00789   1.92487
   A10        1.89028  -0.01247  -0.00014  -0.03992  -0.04000   1.85028
   A11        1.90260   0.00607   0.00025   0.01665   0.01706   1.91966
   A12        1.92974   0.00157  -0.00028   0.01287   0.01252   1.94226
   A13        1.89220   0.00384   0.00021   0.01708   0.01732   1.90952
   A14        1.91562  -0.00018  -0.00004  -0.01344  -0.01346   1.90216
   A15        1.83908   0.00008   0.00010   0.00492   0.00508   1.84416
   A16        2.06663   0.01537  -0.00011   0.02709   0.02658   2.09321
   A17        2.11638  -0.02707  -0.00001  -0.03737  -0.03784   2.07853
   A18        2.09111   0.01214   0.00019   0.01708   0.01688   2.10799
   A19        1.99769  -0.00073  -0.00002   0.00015   0.00012   1.99782
   A20        2.07979  -0.02991  -0.00124  -0.09263  -0.09387   1.98592
   A21        1.92067  -0.00016   0.00016  -0.00392  -0.00343   1.91724
   A22        1.91505   0.00131  -0.00008   0.00148   0.00098   1.91603
   A23        1.89451   0.00034  -0.00033   0.01057   0.01008   1.90459
   A24        1.90135  -0.00082  -0.00002   0.00201   0.00145   1.90279
   A25        1.88721  -0.00034   0.00011  -0.00794  -0.00830   1.87891
   A26        1.97123  -0.00139   0.00029  -0.00134  -0.00138   1.96984
   A27        1.94492  -0.00036   0.00016  -0.00241  -0.00101   1.94391
   A28        1.60686   0.00023   0.00018  -0.05362  -0.05347   1.55339
   A29        2.12813   0.00244  -0.00067   0.05376   0.05233   2.18046
   A30        1.91001   0.00004   0.00011  -0.00440  -0.00436   1.90566
   A31        1.87863  -0.00056   0.00000  -0.01077  -0.01091   1.86772
   A32        1.92722   0.00040   0.00013  -0.01180  -0.01174   1.91548
   A33        1.93543  -0.00183   0.00022   0.00063   0.00103   1.93646
   A34        1.92323   0.00047   0.00012   0.01095   0.01109   1.93432
   A35        1.96772  -0.00012  -0.00007  -0.01227  -0.01238   1.95534
   A36        1.89133   0.00050  -0.00014   0.00402   0.00386   1.89519
   A37        1.86762   0.00004   0.00002   0.02129   0.02106   1.88868
   A38        1.94605  -0.00127   0.00010  -0.02564  -0.02549   1.92056
   A39        1.86798   0.00033  -0.00002   0.00041   0.00068   1.86866
   A40        2.12450   0.00066  -0.00005   0.01652   0.01571   2.14021
   A41        2.09529  -0.00054  -0.00002  -0.00306  -0.00270   2.09258
   A42        2.06327  -0.00012   0.00007  -0.01344  -0.01298   2.05028
   A43        1.98687   0.00013  -0.00004   0.00046   0.00041   1.98728
   A44        1.58208   0.00078  -0.00082   0.05852   0.05738   1.63946
   A45        1.63261   0.00454   0.00092  -0.01252  -0.01081   1.62180
   A46        1.88268   0.00396  -0.00040  -0.02817  -0.02854   1.85414
   A47        1.60213  -0.00338   0.00043   0.02866   0.02782   1.62995
   A48        1.44293  -0.00342   0.00048   0.01369   0.01441   1.45735
    D1        1.03309  -0.00573   0.00000  -0.03367  -0.03371   0.99937
    D2       -1.03759   0.00468   0.00002   0.01342   0.01354  -1.02406
    D3       -3.14126   0.00045   0.00014  -0.01646  -0.01636   3.12557
    D4       -1.07656  -0.00556   0.00002  -0.03826  -0.03827  -1.11483
    D5        3.13594   0.00484   0.00004   0.00884   0.00898  -3.13826
    D6        1.03228   0.00062   0.00017  -0.02105  -0.02092   1.01136
    D7        3.12990  -0.00549   0.00001  -0.02995  -0.02999   3.09992
    D8        1.05922   0.00491   0.00003   0.01714   0.01726   1.07649
    D9       -1.04444   0.00069   0.00016  -0.01274  -0.01263  -1.05707
   D10        2.71090   0.00009   0.00100  -0.02880  -0.02807   2.68283
   D11        0.71058  -0.00201   0.00078  -0.03685  -0.03630   0.67428
   D12       -1.50693   0.00126   0.00132  -0.04269  -0.04110  -1.54803
   D13        2.77593  -0.00083   0.00111  -0.05075  -0.04934   2.72660
   D14        0.59364  -0.00068   0.00105  -0.04107  -0.04007   0.55357
   D15       -1.40668  -0.00278   0.00083  -0.04912  -0.04830  -1.45499
   D16       -1.39907  -0.00248   0.00159  -0.07524  -0.07359  -1.47266
   D17        1.59793   0.00213   0.00259  -0.01971  -0.01738   1.58055
   D18        2.78012  -0.00051   0.00165  -0.04477  -0.04296   2.73717
   D19       -0.50607   0.00410   0.00264   0.01075   0.01326  -0.49281
   D20        0.69656  -0.00115   0.00159  -0.04808  -0.04625   0.65031
   D21       -2.58963   0.00346   0.00259   0.00745   0.00997  -2.57966
   D22       -0.16080   0.00052   0.00074   0.04430   0.04581  -0.11499
   D23        3.12324  -0.00067  -0.00023  -0.00573  -0.00673   3.11650
   D24        0.30266  -0.00562  -0.00408  -0.15470  -0.15849   0.14417
   D25       -2.98553  -0.00074  -0.00307  -0.09768  -0.10104  -3.08657
   D26       -1.90902   0.00367   0.00078   0.67758   0.67833  -1.23070
   D27        2.49011  -0.00049   0.00127   0.70220   0.70351  -3.08957
   D28        0.83758   0.00004   0.00033   0.01570   0.01587   0.85345
   D29       -1.24769  -0.00026   0.00028  -0.01077  -0.01033  -1.25802
   D30        2.97119  -0.00091   0.00044  -0.00652  -0.00624   2.96495
   D31       -1.26608  -0.00007   0.00020   0.01836   0.01858  -1.24750
   D32        2.93183  -0.00036   0.00015  -0.00811  -0.00762   2.92421
   D33        0.86753  -0.00102   0.00031  -0.00387  -0.00353   0.86400
   D34        2.93636   0.00110  -0.00002   0.02837   0.02852   2.96488
   D35        0.85109   0.00081  -0.00008   0.00190   0.00232   0.85341
   D36       -1.21322   0.00015   0.00008   0.00614   0.00641  -1.20680
   D37        0.74343  -0.00163   0.00059  -0.00390  -0.00311   0.74032
   D38       -1.34184  -0.00192   0.00053  -0.03038  -0.02931  -1.37115
   D39        2.87704  -0.00258   0.00069  -0.02613  -0.02522   2.85182
   D40        1.97412   0.00107  -0.00017  -0.02037  -0.02014   1.95398
   D41        0.02652   0.00216  -0.00031   0.00286   0.00289   0.02942
   D42       -2.01484   0.00157  -0.00039   0.02508   0.02617  -1.98868
   D43        0.61176  -0.00010   0.00006  -0.07072  -0.07081   0.54096
   D44        2.75684   0.00006   0.00005  -0.06560  -0.06546   2.69138
   D45       -1.48922  -0.00022   0.00009  -0.06630  -0.06626  -1.55548
   D46        2.67665  -0.00052   0.00021  -0.09370  -0.09357   2.58308
   D47       -1.46146  -0.00036   0.00020  -0.08859  -0.08823  -1.54968
   D48        0.57567  -0.00063   0.00023  -0.08929  -0.08903   0.48664
   D49       -0.16064  -0.00132  -0.00015  -0.02086  -0.02046  -0.18110
   D50        2.99885  -0.00086  -0.00019  -0.02205  -0.02184   2.97701
   D51       -2.76651  -0.00493  -0.00056   0.01331   0.01367  -2.75284
   D52       -1.12711   0.00022   0.00016   0.01816   0.01839  -1.10872
   D53        1.76077   0.00187  -0.00036   0.08093   0.08045   1.84121
   D54       -1.39841   0.00142  -0.00031   0.08219   0.08189  -1.31652
   D55       -0.35642   0.00133  -0.00047   0.06041   0.05999  -0.29643
   D56        2.76759   0.00088  -0.00043   0.06167   0.06143   2.82902
   D57       -2.44449   0.00263  -0.00059   0.07900   0.07844  -2.36604
   D58        0.67952   0.00217  -0.00054   0.08026   0.07989   0.75941
   D59        3.11765   0.00049  -0.00019   0.03229   0.03215  -3.13338
   D60       -0.00666   0.00093  -0.00023   0.03084   0.03056   0.02390
   D61        2.39911   0.00118  -0.00035   0.02071   0.02090   2.42001
   D62        2.44993   0.00221  -0.00050   0.02762   0.02715   2.47708
   D63        0.79647  -0.00140   0.00029  -0.03482  -0.03378   0.76269
   D64        0.84729  -0.00037   0.00014  -0.02791  -0.02753   0.81976
         Item               Value     Threshold  Converged?
 Maximum Force            0.029911     0.000450     NO 
 RMS     Force            0.004714     0.000300     NO 
 Maximum Displacement     2.053908     0.001800     NO 
 RMS     Displacement     0.511474     0.001200     NO 
 Predicted change in Energy=-1.233555D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 21:16:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.299534   -1.123767   -1.165755
      2          6           0       -2.781082    0.225461   -0.632557
      3          1           0       -1.358730   -1.401689   -0.700044
      4          1           0       -2.172892   -1.071467   -2.243454
      5          1           0       -3.030691   -1.899087   -0.961038
      6          7           0       -1.754495    1.271598   -0.862990
      7          1           0       -2.204292    2.177178   -0.922703
      8          1           0       -1.327004    1.119393   -1.765471
      9          6           0       -2.943843    0.123345    0.870925
     10          1           0       -3.715120    0.509008   -1.112438
     11          8           0       -4.049231   -0.353115    1.375438
     12          1           0       -4.739268   -0.520529    0.732072
     13          8           0       -2.007491    0.400267    1.583641
     14          1           0        2.661239    0.672831    1.298738
     15          6           0        3.178240    0.534641    0.356761
     16          7           0        1.271694    1.724039   -0.682156
     17          1           0        3.900454    1.332678    0.211963
     18          1           0        1.769145    2.486052   -0.242209
     19          8           0        0.161980   -0.712114   -0.481191
     20          6           0        2.171113    0.558373   -0.795062
     21          1           0        3.725174   -0.403448    0.385252
     22          6           0        1.316901   -0.699306   -0.831986
     23          1           0        1.004135    2.038611   -1.602674
     24          8           0        1.876284   -1.799123   -1.284704
     25          1           0        2.720279    0.599943   -1.736081
     26          1           0        2.795976   -1.692909   -1.531749
     27         29           0       -0.395235    1.239430    0.564801
     28         17           0        0.827408    1.338794    2.355121
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528595   0.000000
     3  H    1.085928   2.162235   0.000000
     4  H    1.086374   2.155668   1.775956   0.000000
     5  H    1.085183   2.164234   1.763796   1.750818   0.000000
     6  N    2.475178   1.483706   2.707332   2.751489   3.419289
     7  H    3.311251   2.055742   3.684134   3.507002   4.159369
     8  H    2.517388   2.048647   2.737151   2.396635   3.558214
     9  C    2.473558   1.515710   2.703010   3.423638   2.730177
    10  H    2.161638   1.087709   3.061602   2.481041   2.508044
    11  O    3.180095   2.444380   3.556112   4.139210   2.981036
    12  H    3.149277   2.500641   3.775638   3.967817   2.772414
    13  O    3.157079   2.353834   2.980462   4.103659   3.579017
    14  H    5.823294   5.792141   4.945595   6.241676   6.642245
    15  C    5.922363   6.048791   5.044830   6.162412   6.797827
    16  N    4.593206   4.321249   4.085294   4.702944   5.631637
    17  H    6.809705   6.825106   5.997294   6.978146   7.736990
    18  H    5.517054   5.095804   5.010763   5.674555   6.540993
    19  O    2.587882   3.092503   1.684033   2.947258   3.439812
    20  C    4.791002   4.966033   4.038646   4.860514   5.755469
    21  H    6.262715   6.615349   5.293433   6.491805   7.049195
    22  C    3.656524   4.205762   2.769431   3.782777   4.511949
    23  H    4.594101   4.307727   4.270074   4.491846   5.674239
    24  O    4.231750   5.120087   3.311358   4.224277   4.918654
    25  H    5.338068   5.623431   4.660280   5.195590   6.318188
    26  H    5.140243   5.965926   4.247131   5.057902   5.858180
    27  Cu   3.493692   2.855533   3.082802   4.048038   4.373112
    28  Cl   5.313995   4.815282   4.650106   5.996503   6.030400
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012896   0.000000
     8  H    1.010142   1.612080   0.000000
     9  C    2.395724   2.825291   3.249133   0.000000
    10  H    2.118447   2.258627   2.549926   2.162714   0.000000
    11  O    3.593892   3.884280   4.409547   1.305155   2.654131
    12  H    3.829466   4.054875   4.535484   1.912434   2.347561
    13  O    2.609450   3.078621   3.492385   1.208886   3.193222
    14  H    4.952807   5.556190   5.049245   5.648177   6.818985
    15  C    5.134470   5.771188   5.014283   6.157388   7.048235
    16  N    3.065164   3.513642   2.879653   4.769176   5.150705
    17  H    5.756536   6.266464   5.593036   6.981484   7.773638
    18  H    3.778400   4.043103   3.711364   5.388294   5.894334
    19  O    2.784558   3.760610   2.687167   3.488889   4.113577
    20  C    3.990452   4.667012   3.673317   5.396994   5.894990
    21  H    5.864356   6.597648   5.698172   6.707398   7.644190
    22  C    3.649507   4.547658   3.342049   4.661610   5.182655
    23  H    2.957277   3.282616   2.511110   5.037208   4.985117
    24  O    4.773859   5.709039   4.360038   5.619275   6.051524
    25  H    4.608364   5.234564   4.080587   6.253472   6.466186
    26  H    5.471959   6.352259   4.996262   6.482064   6.886119
    27  Cu   1.971601   2.522841   2.512523   2.799064   3.790552
    28  Cl   4.126376   4.542931   4.654987   4.231133   5.774693
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958174   0.000000
    13  O    2.186238   3.005935   0.000000
    14  H    6.788877   7.517494   4.685349   0.000000
    15  C    7.352697   7.996323   5.330581   1.083377   0.000000
    16  N    6.071285   6.570372   4.199912   2.638145   2.475668
    17  H    8.209328   8.851536   6.136343   1.775425   1.086012
    18  H    6.673167   7.235205   4.684785   2.541283   2.480387
    19  O    4.616302   5.052815   3.194922   3.366380   3.369628
    20  C    6.650907   7.158878   4.810817   2.153444   1.530218
    21  H    7.837371   8.472354   5.911475   1.767707   1.086260
    22  C    5.812740   6.257430   4.253927   2.868795   2.529887
    23  H    6.334510   6.707229   4.680456   3.609645   3.290599
    24  O    6.654248   7.033329   5.305509   3.660721   3.136232
    25  H    7.511068   7.936755   5.780331   3.036268   2.143358
    26  H    7.556696   7.954827   6.095928   3.691413   2.945264
    27  Cu   4.067557   4.689996   2.083650   3.194014   3.648250
    28  Cl   5.253946   6.089274   3.084261   2.218646   3.188497
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.804102   0.000000
    18  H    1.010779   2.465568   0.000000
    19  O    2.684529   4.317155   3.587250   0.000000
    20  C    1.476645   2.145756   2.045281   2.397764   0.000000
    21  H    3.418351   1.753535   3.545274   3.679994   2.175626
    22  C    2.428393   3.448700   3.270912   1.207089   1.520788
    23  H    1.008909   3.489973   1.623671   3.087627   2.050653
    24  O    3.625089   4.018141   4.411463   2.183131   2.425791
    25  H    2.114888   2.392611   2.587222   3.137059   1.090334
    26  H    3.836767   3.662592   4.492328   3.000595   2.449782
    27  Cu   2.137381   4.311164   2.624857   2.283225   2.983155
    28  Cl   3.093680   3.746569   2.991520   3.562820   3.512586
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.714587   0.000000
    23  H    4.161677   2.861463   0.000000
    24  O    2.855706   1.314329   3.948411   0.000000
    25  H    2.552776   2.115397   2.243371   2.582942   0.000000
    26  H    2.490183   1.914309   4.140044   0.958200   2.303183
    27  Cu   4.439488   2.939579   2.700903   4.220577   3.925485
    28  Cl   3.913163   3.814592   4.023073   4.918841   4.568019
                   26         27         28
    26  H    0.000000
    27  Cu   4.814350   0.000000
    28  Cl   5.307942   2.170248   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.967643    2.119694   -0.185647
      2          6           0       -2.410219    0.894643    0.614341
      3          1           0       -1.093466    1.885230   -0.785716
      4          1           0       -1.738703    2.939256    0.489714
      5          1           0       -2.762167    2.453457   -0.845159
      6          7           0       -1.302624    0.406519    1.472450
      7          1           0       -1.686798   -0.079639    2.273711
      8          1           0       -0.803886    1.200388    1.848507
      9          6           0       -2.717626   -0.231519   -0.352426
     10          1           0       -3.276004    1.136707    1.226658
     11          8           0       -3.892884   -0.303918   -0.915413
     12          1           0       -4.529583    0.332967   -0.588166
     13          8           0       -1.835663   -0.998637   -0.660772
     14          1           0        2.847241   -1.102996   -0.770379
     15          6           0        3.439468   -0.289437   -0.369014
     16          7           0        1.716346   -0.118697    1.400345
     17          1           0        4.220993   -0.684247    0.273454
     18          1           0        2.218103   -0.948029    1.686915
     19          8           0        0.440989    1.239209   -0.532595
     20          6           0        2.546846    0.646441    0.448865
     21          1           0        3.921002    0.237803   -1.187612
     22          6           0        1.621920    1.469127   -0.434591
     23          1           0        1.555600    0.430858    2.231036
     24          8           0        2.150157    2.476178   -1.093588
     25          1           0        3.182312    1.349027    0.988664
     26          1           0        3.093641    2.575358   -0.958873
     27         29           0       -0.086175   -0.755840    0.444643
     28         17           0        0.969264   -2.281052   -0.682188
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7715247      0.4172839      0.3299621
 Leave Link  202 at Fri Jul 23 21:16:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1624.1199185559 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 21:16:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.01D-06  NBF=   384
 NBsUse=   384 1.00D-06 EigRej= -1.00D+00 NBFU=   384
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   385   385   385   385   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 21:16:34 2021, MaxMem=  4294967296 cpu:        19.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 21:16:34 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999295   -0.020043   -0.029726    0.011106 Ang=  -4.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03379676362    
 Leave Link  401 at Fri Jul 23 21:16:39 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.90589495561    
 DIIS: error= 6.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.90589495561     IErMin= 1 ErrMin= 6.40D-02
 ErrMax= 6.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D+00 BMatP= 6.26D+00
 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.37D-01 MaxDP=8.08D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.35D-01    CP:  1.39D+00
 E= -2744.81650803000     Delta-E=        2.089386925610 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 9.08D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.90589495561     IErMin= 1 ErrMin= 6.40D-02
 ErrMax= 9.08D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D+01 BMatP= 6.26D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.769D+00 0.231D+00
 Coeff:      0.769D+00 0.231D+00
 Gap=    -0.128 Goal=   None    Shift=    0.000
 Gap=     0.718 Goal=   None    Shift=    0.000
 RMSDP=4.69D-01 MaxDP=8.11D+01 DE= 2.09D+00 OVMax= 6.15D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.34D-02    CP:  1.60D+00  2.26D-01
 E= -2746.79238226508     Delta-E=       -1.975874235080 Rises=F Damp=F
 DIIS: error= 5.14D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.90589495561     IErMin= 3 ErrMin= 5.14D-02
 ErrMax= 5.14D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D+00 BMatP= 6.26D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D+00 0.295D+00 0.583D+00
 Coeff:      0.122D+00 0.295D+00 0.583D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.168 Goal=   None    Shift=    0.000
 RMSDP=7.54D-02 MaxDP=8.06D+00 DE=-1.98D+00 OVMax= 1.64D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.75D-02    CP:  1.07D+00  2.85D-01  3.01D-01
 E= -2747.41709892239     Delta-E=       -0.624716657318 Rises=F Damp=F
 DIIS: error= 3.99D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.41709892239     IErMin= 4 ErrMin= 3.99D-03
 ErrMax= 3.99D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.95D-02 BMatP= 5.97D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-02 0.392D-01 0.403D-01 0.918D+00
 Coeff:      0.201D-02 0.392D-01 0.403D-01 0.918D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=1.31D-02 MaxDP=1.29D+00 DE=-6.25D-01 OVMax= 5.40D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.85D-03    CP:  1.00D+00  2.86D-01  1.73D-01  1.11D+00
 E= -2747.43527831243     Delta-E=       -0.018179390038 Rises=F Damp=F
 DIIS: error= 2.04D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.43527831243     IErMin= 5 ErrMin= 2.04D-03
 ErrMax= 2.04D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-02 BMatP= 6.95D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-02-0.844D-03-0.315D-02 0.401D+00 0.604D+00
 Coeff:     -0.154D-02-0.844D-03-0.315D-02 0.401D+00 0.604D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=3.08D-03 MaxDP=5.96D-01 DE=-1.82D-02 OVMax= 3.85D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.06D-03    CP:  1.01D+00  2.90D-01  1.79D-01  1.13D+00  8.87D-01
 E= -2747.44284505924     Delta-E=       -0.007566746807 Rises=F Damp=F
 DIIS: error= 1.88D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.44284505924     IErMin= 6 ErrMin= 1.88D-03
 ErrMax= 1.88D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-02 BMatP= 3.38D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-02-0.512D-02 0.167D-01 0.603D-01 0.232D+00 0.698D+00
 Coeff:     -0.107D-02-0.512D-02 0.167D-01 0.603D-01 0.232D+00 0.698D+00
 Gap=     0.291 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=5.48D-03 MaxDP=9.68D-01 DE=-7.57D-03 OVMax= 1.67D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.03D+00  2.79D-01  2.05D-01  1.10D+00  8.91D-01
                    CP:  1.23D+00
 E= -2747.44475468545     Delta-E=       -0.001909626206 Rises=F Damp=F
 DIIS: error= 1.16D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.44475468545     IErMin= 7 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.27D-03 BMatP= 1.01D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04-0.356D-02 0.215D-01-0.989D-01-0.815D-01 0.228D+00
 Coeff-Com:  0.934D+00
 Coeff:     -0.218D-04-0.356D-02 0.215D-01-0.989D-01-0.815D-01 0.228D+00
 Coeff:      0.934D+00
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.257 Goal=   None    Shift=    0.000
 RMSDP=4.17D-03 MaxDP=6.38D-01 DE=-1.91D-03 OVMax= 1.80D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.93D-04    CP:  1.04D+00  2.72D-01  2.34D-01  1.08D+00  9.00D-01
                    CP:  1.48D+00  1.59D+00
 E= -2747.44573528599     Delta-E=       -0.000980600546 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.44573528599     IErMin= 8 ErrMin= 3.44D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-04 BMatP= 3.27D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.314D-03 0.244D-02-0.182D-01-0.484D-01-0.182D+00
 Coeff-Com:  0.159D+00 0.109D+01
 Coeff:      0.103D-03-0.314D-03 0.244D-02-0.182D-01-0.484D-01-0.182D+00
 Coeff:      0.159D+00 0.109D+01
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.84D-03 MaxDP=3.30D-01 DE=-9.81D-04 OVMax= 1.40D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.58D-04    CP:  1.05D+00  2.68D-01  2.44D-01  1.07D+00  9.06D-01
                    CP:  1.59D+00  1.87D+00  1.38D+00
 E= -2747.44600297383     Delta-E=       -0.000267687839 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.44600297383     IErMin= 9 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.05D-05 BMatP= 3.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-04 0.283D-03-0.851D-03 0.622D-02-0.429D-02-0.931D-01
 Coeff-Com: -0.702D-01 0.411D+00 0.751D+00
 Coeff:      0.656D-04 0.283D-03-0.851D-03 0.622D-02-0.429D-02-0.931D-01
 Coeff:     -0.702D-01 0.411D+00 0.751D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.59D-04 MaxDP=5.50D-02 DE=-2.68D-04 OVMax= 3.18D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  1.05D+00  2.68D-01  2.48D-01  1.06D+00  9.05D-01
                    CP:  1.58D+00  1.93D+00  1.58D+00  1.40D+00
 E= -2747.44606555487     Delta-E=       -0.000062581037 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.44606555487     IErMin=10 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-05 BMatP= 8.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-04 0.726D-04-0.442D-03 0.435D-02 0.120D-01 0.405D-01
 Coeff-Com: -0.603D-01-0.261D+00 0.106D+00 0.116D+01
 Coeff:     -0.280D-04 0.726D-04-0.442D-03 0.435D-02 0.120D-01 0.405D-01
 Coeff:     -0.603D-01-0.261D+00 0.106D+00 0.116D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.53D-04 MaxDP=4.48D-02 DE=-6.26D-05 OVMax= 4.21D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.31D-05    CP:  1.05D+00  2.68D-01  2.51D-01  1.06D+00  9.00D-01
                    CP:  1.57D+00  1.93D+00  1.82D+00  1.86D+00  1.80D+00
 E= -2747.44612255017     Delta-E=       -0.000056995303 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.44612255017     IErMin=11 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-05 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-04-0.510D-04 0.115D-03-0.253D-02 0.122D-02 0.355D-01
 Coeff-Com:  0.242D-01-0.176D+00-0.254D+00 0.151D+00 0.122D+01
 Coeff:     -0.258D-04-0.510D-04 0.115D-03-0.253D-02 0.122D-02 0.355D-01
 Coeff:      0.242D-01-0.176D+00-0.254D+00 0.151D+00 0.122D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=2.70D-02 DE=-5.70D-05 OVMax= 4.06D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.38D-05    CP:  1.05D+00  2.68D-01  2.52D-01  1.05D+00  8.95D-01
                    CP:  1.57D+00  1.94D+00  1.93D+00  2.18D+00  2.27D+00
                    CP:  1.81D+00
 E= -2747.44616802042     Delta-E=       -0.000045470251 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.44616802042     IErMin=12 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-05 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04 0.109D-04 0.121D-03-0.482D-02-0.116D-01-0.264D-01
 Coeff-Com:  0.740D-01 0.175D+00-0.169D+00-0.102D+01 0.233D+00 0.175D+01
 Coeff:      0.206D-04 0.109D-04 0.121D-03-0.482D-02-0.116D-01-0.264D-01
 Coeff:      0.740D-01 0.175D+00-0.169D+00-0.102D+01 0.233D+00 0.175D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.22D-04 MaxDP=5.80D-02 DE=-4.55D-05 OVMax= 6.76D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.52D-05    CP:  1.05D+00  2.68D-01  2.54D-01  1.05D+00  8.87D-01
                    CP:  1.59D+00  1.96D+00  2.10D+00  2.43D+00  2.93D+00
                    CP:  3.00D+00  2.80D+00
 E= -2747.44622392672     Delta-E=       -0.000055906295 Rises=F Damp=F
 DIIS: error= 7.31D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.44622392672     IErMin=13 ErrMin= 7.31D-05
 ErrMax= 7.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-06 BMatP= 1.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-05 0.375D-04-0.254D-03-0.114D-02-0.840D-02-0.405D-01
 Coeff-Com:  0.382D-01 0.234D+00 0.722D-01-0.733D+00-0.680D+00 0.982D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.541D-05 0.375D-04-0.254D-03-0.114D-02-0.840D-02-0.405D-01
 Coeff:      0.382D-01 0.234D+00 0.722D-01-0.733D+00-0.680D+00 0.982D+00
 Coeff:      0.114D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.70D-04 MaxDP=6.11D-02 DE=-5.59D-05 OVMax= 5.89D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.80D-01
                    CP:  1.63D+00  2.00D+00  2.18D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.79D+00
 E= -2747.44624965506     Delta-E=       -0.000025728345 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.44624965506     IErMin=14 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-06 BMatP= 6.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-05 0.261D-04-0.179D-03 0.136D-02 0.987D-03-0.328D-02
 Coeff-Com: -0.107D-01 0.135D-01 0.882D-01 0.105D+00-0.358D+00-0.283D+00
 Coeff-Com:  0.481D+00 0.965D+00
 Coeff:      0.871D-05 0.261D-04-0.179D-03 0.136D-02 0.987D-03-0.328D-02
 Coeff:     -0.107D-01 0.135D-01 0.882D-01 0.105D+00-0.358D+00-0.283D+00
 Coeff:      0.481D+00 0.965D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=3.25D-02 DE=-2.57D-05 OVMax= 2.60D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.79D-05    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.66D+00  2.03D+00  2.21D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2747.44625429283     Delta-E=       -0.000004637772 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.44625429283     IErMin=15 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-07 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05-0.282D-05 0.146D-04 0.772D-03 0.220D-02 0.783D-02
 Coeff-Com: -0.121D-01-0.484D-01 0.157D-01 0.212D+00 0.277D-01-0.354D+00
 Coeff-Com: -0.977D-01 0.421D+00 0.826D+00
 Coeff:     -0.212D-05-0.282D-05 0.146D-04 0.772D-03 0.220D-02 0.783D-02
 Coeff:     -0.121D-01-0.484D-01 0.157D-01 0.212D+00 0.277D-01-0.354D+00
 Coeff:     -0.977D-01 0.421D+00 0.826D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.50D-05 MaxDP=1.33D-02 DE=-4.64D-06 OVMax= 8.47D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.68D+00  2.04D+00  2.21D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.65D+00  1.51D+00
 E= -2747.44625489989     Delta-E=       -0.000000607055 Rises=F Damp=F
 DIIS: error= 9.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.44625489989     IErMin=16 ErrMin= 9.39D-06
 ErrMax= 9.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-07 BMatP= 4.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-05-0.466D-05 0.529D-04-0.565D-04 0.410D-03 0.272D-02
 Coeff-Com: -0.208D-02-0.181D-01-0.133D-01 0.436D-01 0.747D-01-0.409D-01
 Coeff-Com: -0.121D+00-0.760D-01 0.232D+00 0.917D+00
 Coeff:     -0.165D-05-0.466D-05 0.529D-04-0.565D-04 0.410D-03 0.272D-02
 Coeff:     -0.208D-02-0.181D-01-0.133D-01 0.436D-01 0.747D-01-0.409D-01
 Coeff:     -0.121D+00-0.760D-01 0.232D+00 0.917D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=2.73D-03 DE=-6.07D-07 OVMax= 3.03D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.24D-06    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.68D+00  2.04D+00  2.21D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.64D+00
                    CP:  1.42D+00
 E= -2747.44625504816     Delta-E=       -0.000000148267 Rises=F Damp=F
 DIIS: error= 7.97D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.44625504816     IErMin=17 ErrMin= 7.97D-06
 ErrMax= 7.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-06 0.686D-06-0.311D-05-0.153D-03-0.434D-03-0.149D-02
 Coeff-Com:  0.238D-02 0.890D-02-0.483D-02-0.412D-01-0.138D-03 0.736D-01
 Coeff-Com:  0.875D-02-0.103D+00-0.158D+00 0.171D+00 0.104D+01
 Coeff:     -0.474D-06 0.686D-06-0.311D-05-0.153D-03-0.434D-03-0.149D-02
 Coeff:      0.238D-02 0.890D-02-0.483D-02-0.412D-01-0.138D-03 0.736D-01
 Coeff:      0.875D-02-0.103D+00-0.158D+00 0.171D+00 0.104D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.43D-06 MaxDP=9.18D-04 DE=-1.48D-07 OVMax= 2.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.68D+00  2.04D+00  2.21D+00  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  1.66D+00
                    CP:  1.63D+00  1.62D+00
 E= -2747.44625514730     Delta-E=       -0.000000099143 Rises=F Damp=F
 DIIS: error= 6.44D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.44625514730     IErMin=18 ErrMin= 6.44D-06
 ErrMax= 6.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-08 BMatP= 5.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05 0.478D-05-0.372D-04 0.433D-04-0.189D-03-0.126D-02
 Coeff-Com:  0.133D-02 0.980D-02 0.873D-02-0.211D-01-0.448D-01 0.137D-01
 Coeff-Com:  0.732D-01 0.659D-01-0.142D+00-0.668D+00-0.185D+00 0.189D+01
 Coeff:      0.163D-05 0.478D-05-0.372D-04 0.433D-04-0.189D-03-0.126D-02
 Coeff:      0.133D-02 0.980D-02 0.873D-02-0.211D-01-0.448D-01 0.137D-01
 Coeff:      0.732D-01 0.659D-01-0.142D+00-0.668D+00-0.185D+00 0.189D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.55D-03 DE=-9.91D-08 OVMax= 3.97D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.68D+00  2.04D+00  2.22D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.64D+00  1.66D+00
                    CP:  1.86D+00  2.58D+00  2.62D+00
 E= -2747.44625528717     Delta-E=       -0.000000139868 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.44625528717     IErMin=19 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-08 BMatP= 3.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-07-0.172D-05 0.345D-05 0.964D-04 0.336D-03 0.106D-02
 Coeff-Com: -0.170D-02-0.667D-02 0.327D-02 0.296D-01 0.183D-02-0.536D-01
 Coeff-Com: -0.614D-02 0.768D-01 0.117D+00-0.186D+00-0.828D+00 0.137D+00
 Coeff-Com:  0.171D+01
 Coeff:      0.112D-07-0.172D-05 0.345D-05 0.964D-04 0.336D-03 0.106D-02
 Coeff:     -0.170D-02-0.667D-02 0.327D-02 0.296D-01 0.183D-02-0.536D-01
 Coeff:     -0.614D-02 0.768D-01 0.117D+00-0.186D+00-0.828D+00 0.137D+00
 Coeff:      0.171D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.39D-03 DE=-1.40D-07 OVMax= 4.66D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.31D-06    CP:  1.05D+00  2.69D-01  2.56D-01  1.05D+00  8.79D-01
                    CP:  1.68D+00  2.03D+00  2.22D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00  1.64D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2747.44625537639     Delta-E=       -0.000000089227 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625537639     IErMin=20 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-06-0.182D-05 0.157D-04-0.227D-04 0.290D-04 0.276D-03
 Coeff-Com: -0.562D-03-0.300D-02-0.264D-02 0.677D-02 0.127D-01-0.403D-02
 Coeff-Com: -0.206D-01-0.200D-01 0.452D-01 0.232D+00 0.423D-01-0.696D+00
 Coeff-Com:  0.732D-01 0.133D+01
 Coeff:     -0.247D-06-0.182D-05 0.157D-04-0.227D-04 0.290D-04 0.276D-03
 Coeff:     -0.562D-03-0.300D-02-0.264D-02 0.677D-02 0.127D-01-0.403D-02
 Coeff:     -0.206D-01-0.200D-01 0.452D-01 0.232D+00 0.423D-01-0.696D+00
 Coeff:      0.732D-01 0.133D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=6.54D-04 DE=-8.92D-08 OVMax= 2.37D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.44625539319     Delta-E=       -0.000000016798 Rises=F Damp=F
 DIIS: error= 6.72D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539319     IErMin=20 ErrMin= 6.72D-07
 ErrMax= 6.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.32D-10 BMatP= 3.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-07 0.880D-06-0.118D-04-0.477D-04-0.162D-03 0.221D-03
 Coeff-Com:  0.110D-02-0.320D-03-0.413D-02-0.111D-02 0.733D-02 0.245D-02
 Coeff-Com: -0.128D-01-0.177D-01 0.339D-01 0.145D+00-0.430D-01-0.293D+00
 Coeff-Com:  0.188D-01 0.116D+01
 Coeff:     -0.757D-07 0.880D-06-0.118D-04-0.477D-04-0.162D-03 0.221D-03
 Coeff:      0.110D-02-0.320D-03-0.413D-02-0.111D-02 0.733D-02 0.245D-02
 Coeff:     -0.128D-01-0.177D-01 0.339D-01 0.145D+00-0.430D-01-0.293D+00
 Coeff:      0.188D-01 0.116D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=2.12D-04 DE=-1.68D-08 OVMax= 6.86D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.00D+00
 E= -2747.44625539506     Delta-E=       -0.000000001872 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539506     IErMin=20 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-10 BMatP= 7.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-07-0.101D-04-0.669D-05 0.434D-04 0.196D-03 0.191D-03
 Coeff-Com:  0.631D-04-0.591D-03-0.353D-03-0.368D-03 0.124D-02 0.311D-02
 Coeff-Com: -0.381D-02-0.379D-01-0.205D-01 0.129D+00 0.970D-02-0.283D+00
 Coeff-Com: -0.111D+00 0.131D+01
 Coeff:     -0.257D-07-0.101D-04-0.669D-05 0.434D-04 0.196D-03 0.191D-03
 Coeff:      0.631D-04-0.591D-03-0.353D-03-0.368D-03 0.124D-02 0.311D-02
 Coeff:     -0.381D-02-0.379D-01-0.205D-01 0.129D+00 0.970D-02-0.283D+00
 Coeff:     -0.111D+00 0.131D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.58D-07 MaxDP=1.41D-04 DE=-1.87D-09 OVMax= 3.46D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.63D-07    CP:  1.00D+00  1.22D+00
 E= -2747.44625539576     Delta-E=       -0.000000000695 Rises=F Damp=F
 DIIS: error= 3.77D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539576     IErMin=20 ErrMin= 3.77D-07
 ErrMax= 3.77D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-10 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-05 0.987D-05 0.776D-04-0.304D-04-0.475D-03-0.400D-04
 Coeff-Com:  0.132D-02 0.648D-03-0.213D-02-0.118D-02 0.484D-02 0.532D-02
 Coeff-Com: -0.147D-01-0.583D-01 0.309D-01 0.115D+00-0.412D-01-0.482D+00
 Coeff-Com:  0.131D+00 0.131D+01
 Coeff:     -0.251D-05 0.987D-05 0.776D-04-0.304D-04-0.475D-03-0.400D-04
 Coeff:      0.132D-02 0.648D-03-0.213D-02-0.118D-02 0.484D-02 0.532D-02
 Coeff:     -0.147D-01-0.583D-01 0.309D-01 0.115D+00-0.412D-01-0.482D+00
 Coeff:      0.131D+00 0.131D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.51D-07 MaxDP=1.09D-04 DE=-6.95D-10 OVMax= 2.75D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.00D+00  1.18D+00  1.48D+00
 E= -2747.44625539622     Delta-E=       -0.000000000464 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539622     IErMin=20 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-05-0.231D-04-0.725D-04-0.104D-03-0.868D-04 0.131D-03
 Coeff-Com:  0.265D-03 0.421D-03-0.699D-03-0.966D-03 0.146D-02 0.156D-01
 Coeff-Com:  0.192D-03-0.529D-01 0.150D-01 0.118D+00-0.333D-01-0.572D+00
 Coeff-Com:  0.231D+00 0.128D+01
 Coeff:     -0.364D-05-0.231D-04-0.725D-04-0.104D-03-0.868D-04 0.131D-03
 Coeff:      0.265D-03 0.421D-03-0.699D-03-0.966D-03 0.146D-02 0.156D-01
 Coeff:      0.192D-03-0.529D-01 0.150D-01 0.118D+00-0.333D-01-0.572D+00
 Coeff:      0.231D+00 0.128D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.67D-07 MaxDP=9.40D-05 DE=-4.64D-10 OVMax= 2.24D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00  1.05D+00  1.47D+00  2.37D+00
 E= -2747.44625539652     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539652     IErMin=20 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-11 BMatP= 8.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.188D-04 0.162D-03 0.290D-04-0.407D-03-0.221D-03
 Coeff-Com:  0.618D-03 0.487D-03-0.199D-02-0.217D-02 0.586D-02 0.250D-01
 Coeff-Com: -0.137D-01-0.490D-01 0.201D-01 0.220D+00-0.641D-01-0.631D+00
 Coeff-Com:  0.295D-01 0.146D+01
 Coeff:     -0.204D-04 0.188D-04 0.162D-03 0.290D-04-0.407D-03-0.221D-03
 Coeff:      0.618D-03 0.487D-03-0.199D-02-0.217D-02 0.586D-02 0.250D-01
 Coeff:     -0.137D-01-0.490D-01 0.201D-01 0.220D+00-0.641D-01-0.631D+00
 Coeff:      0.295D-01 0.146D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=5.27D-05 DE=-3.02D-10 OVMax= 1.86D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  9.38D-01  1.68D+00  3.00D+00  1.65D+00
 E= -2747.44625539667     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539667     IErMin=20 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-11 BMatP= 4.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04 0.176D-03 0.584D-04-0.388D-03-0.291D-03 0.110D-03
 Coeff-Com:  0.694D-03-0.279D-03-0.187D-02-0.698D-02 0.110D-01 0.261D-01
 Coeff-Com: -0.313D-01-0.616D-01 0.113D+00 0.333D+00-0.386D+00-0.814D+00
 Coeff-Com:  0.498D+00 0.132D+01
 Coeff:      0.695D-04 0.176D-03 0.584D-04-0.388D-03-0.291D-03 0.110D-03
 Coeff:      0.694D-03-0.279D-03-0.187D-02-0.698D-02 0.110D-01 0.261D-01
 Coeff:     -0.313D-01-0.616D-01 0.113D+00 0.333D+00-0.386D+00-0.814D+00
 Coeff:      0.498D+00 0.132D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.93D-07 MaxDP=6.86D-05 DE=-1.43D-10 OVMax= 1.71D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  8.56D-01  1.93D+00  3.00D+00  2.30D+00
                    CP:  2.43D+00
 E= -2747.44625539675     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 7.55D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539675     IErMin=20 ErrMin= 7.55D-08
 ErrMax= 7.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.95D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-04 0.627D-04 0.890D-05-0.119D-03-0.221D-03 0.133D-03
 Coeff-Com:  0.929D-03 0.406D-03-0.605D-02-0.105D-01 0.180D-01 0.167D-01
 Coeff-Com: -0.350D-01-0.745D-01 0.156D+00 0.181D+00-0.299D+00-0.573D+00
 Coeff-Com:  0.417D+00 0.121D+01
 Coeff:      0.286D-04 0.627D-04 0.890D-05-0.119D-03-0.221D-03 0.133D-03
 Coeff:      0.929D-03 0.406D-03-0.605D-02-0.105D-01 0.180D-01 0.167D-01
 Coeff:     -0.350D-01-0.745D-01 0.156D+00 0.181D+00-0.299D+00-0.573D+00
 Coeff:      0.417D+00 0.121D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=4.18D-05 DE=-8.82D-11 OVMax= 1.16D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  7.81D-01  1.96D+00  3.00D+00  2.86D+00
                    CP:  3.00D+00  1.72D+00
 E= -2747.44625539677     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539677     IErMin=20 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-12 BMatP= 8.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.405D-05-0.696D-04-0.947D-04 0.583D-04 0.242D-03 0.597D-03
 Coeff-Com: -0.280D-03-0.405D-02-0.574D-02 0.106D-01 0.949D-02-0.153D-01
 Coeff-Com: -0.461D-01 0.196D-01 0.139D+00 0.358D-01-0.318D+00-0.130D+00
 Coeff-Com:  0.379D+00 0.925D+00
 Coeff:     -0.405D-05-0.696D-04-0.947D-04 0.583D-04 0.242D-03 0.597D-03
 Coeff:     -0.280D-03-0.405D-02-0.574D-02 0.106D-01 0.949D-02-0.153D-01
 Coeff:     -0.461D-01 0.196D-01 0.139D+00 0.358D-01-0.318D+00-0.130D+00
 Coeff:      0.379D+00 0.925D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=1.88D-05 DE=-1.27D-11 OVMax= 4.07D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  7.56D-01  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  1.68D+00
 E= -2747.44625539686     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539686     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.89D-13 BMatP= 2.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04-0.408D-04 0.618D-04 0.906D-04 0.194D-04-0.252D-03
 Coeff-Com: -0.462D-03 0.593D-03 0.426D-03-0.113D-02 0.147D-02 0.602D-02
 Coeff-Com: -0.242D-01-0.169D-01 0.706D-01 0.906D-01-0.142D+00-0.241D+00
 Coeff-Com:  0.272D+00 0.984D+00
 Coeff:     -0.291D-04-0.408D-04 0.618D-04 0.906D-04 0.194D-04-0.252D-03
 Coeff:     -0.462D-03 0.593D-03 0.426D-03-0.113D-02 0.147D-02 0.602D-02
 Coeff:     -0.242D-01-0.169D-01 0.706D-01 0.906D-01-0.142D+00-0.241D+00
 Coeff:      0.272D+00 0.984D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.35D-08 MaxDP=6.01D-06 DE=-9.09D-11 OVMax= 1.41D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  7.43D-01  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.88D+00  1.08D+00
 E= -2747.44625539688     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539688     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-13 BMatP= 6.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-04 0.220D-04-0.575D-04-0.207D-03-0.502D-04 0.120D-02
 Coeff-Com:  0.234D-02-0.334D-02-0.402D-02 0.586D-02 0.174D-01-0.177D-01
 Coeff-Com: -0.455D-01 0.178D-01 0.117D+00-0.176D-01-0.187D+00-0.144D+00
 Coeff-Com:  0.395D+00 0.862D+00
 Coeff:      0.239D-04 0.220D-04-0.575D-04-0.207D-03-0.502D-04 0.120D-02
 Coeff:      0.234D-02-0.334D-02-0.402D-02 0.586D-02 0.174D-01-0.177D-01
 Coeff:     -0.455D-01 0.178D-01 0.117D+00-0.176D-01-0.187D+00-0.144D+00
 Coeff:      0.395D+00 0.862D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.75D-06 DE=-2.18D-11 OVMax= 6.37D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  9.55D-09    CP:  1.00D+00  7.33D-01  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.93D+00  9.35D-01  1.60D+00
 E= -2747.44625539687     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44625539688     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-13 BMatP= 2.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-05-0.267D-04-0.135D-04 0.914D-04 0.432D-03-0.130D-03
 Coeff-Com: -0.117D-02 0.556D-03 0.171D-02-0.187D-02-0.129D-02 0.593D-02
 Coeff-Com: -0.582D-02-0.187D-01 0.247D-01 0.458D-01-0.698D-01-0.240D+00
 Coeff-Com:  0.542D-01 0.121D+01
 Coeff:      0.736D-05-0.267D-04-0.135D-04 0.914D-04 0.432D-03-0.130D-03
 Coeff:     -0.117D-02 0.556D-03 0.171D-02-0.187D-02-0.129D-02 0.593D-02
 Coeff:     -0.582D-02-0.187D-01 0.247D-01 0.458D-01-0.698D-01-0.240D+00
 Coeff:      0.542D-01 0.121D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.25D-06 DE= 1.27D-11 OVMax= 3.76D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  7.18D-09    CP:  1.00D+00  7.29D-01  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.93D+00  8.89D-01  1.93D+00
                    CP:  1.60D+00
 E= -2747.44625539690     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44625539690     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-14 BMatP= 1.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-05 0.794D-04 0.164D-04-0.667D-03-0.128D-02 0.224D-02
 Coeff-Com:  0.224D-02-0.461D-02-0.108D-01 0.157D-01 0.293D-01-0.211D-01
 Coeff-Com: -0.841D-01 0.250D-01 0.153D+00 0.743D-01-0.379D+00-0.654D+00
 Coeff-Com:  0.326D+00 0.153D+01
 Coeff:      0.760D-05 0.794D-04 0.164D-04-0.667D-03-0.128D-02 0.224D-02
 Coeff:      0.224D-02-0.461D-02-0.108D-01 0.157D-01 0.293D-01-0.211D-01
 Coeff:     -0.841D-01 0.250D-01 0.153D+00 0.743D-01-0.379D+00-0.654D+00
 Coeff:      0.326D+00 0.153D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=2.81D-06 DE=-3.64D-11 OVMax= 6.55D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  7.22D-01  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.94D+00  7.53D-01  2.48D+00
                    CP:  2.57D+00  2.08D+00
 E= -2747.44625539682     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 6.74D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44625539690     IErMin=20 ErrMin= 6.74D-09
 ErrMax= 6.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.80D-14 BMatP= 8.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.137D-04-0.399D-03-0.253D-03 0.126D-02 0.171D-03
 Coeff-Com: -0.237D-02-0.902D-03 0.681D-02-0.702D-03-0.626D-02 0.127D-02
 Coeff-Com: -0.311D-02-0.412D-02 0.346D-01 0.793D-01-0.106D+00-0.688D+00
 Coeff-Com:  0.286D+00 0.140D+01
 Coeff:      0.198D-04-0.137D-04-0.399D-03-0.253D-03 0.126D-02 0.171D-03
 Coeff:     -0.237D-02-0.902D-03 0.681D-02-0.702D-03-0.626D-02 0.127D-02
 Coeff:     -0.311D-02-0.412D-02 0.346D-01 0.793D-01-0.106D+00-0.688D+00
 Coeff:      0.286D+00 0.140D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.44D-06 DE= 8.00D-11 OVMax= 4.91D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  7.26D-09    CP:  1.00D+00  7.17D-01  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.96D+00  6.24D-01  3.00D+00
                    CP:  3.00D+00  2.72D+00  1.51D+00
 E= -2747.44625539682     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.44625539690     IErMin=20 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-14 BMatP= 3.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.52D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.53D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com:  0.222D-03-0.194D-03-0.597D-03 0.848D-03 0.321D-02-0.398D-02
 Coeff-Com: -0.933D-02 0.758D-02 0.288D-01-0.134D-01-0.613D-01-0.286D-02
 Coeff-Com:  0.204D+00 0.217D+00-0.504D+00-0.532D+00 0.607D+00 0.106D+01
 Coeff:      0.222D-03-0.194D-03-0.597D-03 0.848D-03 0.321D-02-0.398D-02
 Coeff:     -0.933D-02 0.758D-02 0.288D-01-0.134D-01-0.613D-01-0.286D-02
 Coeff:      0.204D+00 0.217D+00-0.504D+00-0.532D+00 0.607D+00 0.106D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.46D-06 DE= 7.28D-12 OVMax= 3.99D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  6.80D-09    CP:  1.00D+00  7.15D-01  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.97D+00  5.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.19D+00  1.33D+00
 E= -2747.44625539678     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 8.25D-10 at cycle  35 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.44625539690     IErMin=19 ErrMin= 8.25D-10
 ErrMax= 8.25D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-15 BMatP= 1.32D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.56D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.89D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.96D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.45D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.496D-04-0.613D-03 0.748D-03 0.149D-02-0.111D-02-0.218D-02
 Coeff-Com:  0.266D-04 0.365D-02 0.398D-02 0.111D-01 0.206D-01-0.435D-01
 Coeff-Com: -0.156D+00 0.156D+00 0.101D+01
 Coeff:     -0.496D-04-0.613D-03 0.748D-03 0.149D-02-0.111D-02-0.218D-02
 Coeff:      0.266D-04 0.365D-02 0.398D-02 0.111D-01 0.206D-01-0.435D-01
 Coeff:     -0.156D+00 0.156D+00 0.101D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.00D-09 MaxDP=1.81D-07 DE= 3.64D-11 OVMax= 5.69D-08

 SCF Done:  E(UBHandHLYP) =  -2747.44625540     A.U. after   35 cycles
            NFock= 35  Conv=0.20D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739518353776D+03 PE=-9.756277612162D+03 EE= 2.645193084433D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Fri Jul 23 21:21:51 2021, MaxMem=  4294967296 cpu:      4990.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   384
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    384 NOA=    71 NOB=    70 NVA=   313 NVB=   314

 **** Warning!!: The largest alpha MO coefficient is  0.19401768D+03


 **** Warning!!: The largest beta MO coefficient is  0.19241635D+03

 Leave Link  801 at Fri Jul 23 21:21:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 21:21:52 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 21:21:52 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 21:26:31 2021, MaxMem=  4294967296 cpu:      4437.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966244 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.08D-14 1.15D-09 XBig12= 1.24D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.08D-14 1.15D-09 XBig12= 1.03D+01 3.68D-01.
     84 vectors produced by pass  2 Test12= 5.08D-14 1.15D-09 XBig12= 3.08D-01 1.26D-01.
     84 vectors produced by pass  3 Test12= 5.08D-14 1.15D-09 XBig12= 4.91D-03 4.88D-03.
     84 vectors produced by pass  4 Test12= 5.08D-14 1.15D-09 XBig12= 4.50D-05 4.43D-04.
     84 vectors produced by pass  5 Test12= 5.08D-14 1.15D-09 XBig12= 3.79D-07 3.41D-05.
     84 vectors produced by pass  6 Test12= 5.08D-14 1.15D-09 XBig12= 3.39D-09 3.29D-06.
     32 vectors produced by pass  7 Test12= 5.08D-14 1.15D-09 XBig12= 2.48D-11 3.56D-07.
      3 vectors produced by pass  8 Test12= 5.08D-14 1.15D-09 XBig12= 2.06D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 5.08D-14 1.15D-09 XBig12= 4.18D-15 4.10D-09.
      2 vectors produced by pass 10 Test12= 5.08D-14 1.15D-09 XBig12= 1.63D-15 3.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      121.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 21:45:21 2021, MaxMem=  4294967296 cpu:     18059.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 21:45:22 2021, MaxMem=  4294967296 cpu:        11.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 21:45:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 21:49:19 2021, MaxMem=  4294967296 cpu:      3774.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.05108118D-01 3.19803710D+00 3.30550192D+00
 Polarizability= 1.45982802D+02-5.27175924D+00 1.18727396D+02
                -1.16517600D+00 3.30599588D+00 1.00444653D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.010676659   -0.008265278    0.002123299
      2        6          -0.001526775    0.000374761   -0.001372926
      3        1          -0.019718151   -0.003930881   -0.008067370
      4        1           0.000126353    0.000310185   -0.000402168
      5        1          -0.003489939    0.001165472   -0.001347590
      6        7          -0.013754668    0.006093631   -0.012596781
      7        1          -0.000142935   -0.000101732    0.000303410
      8        1          -0.001373971   -0.001331130    0.000094702
      9        6           0.000227316   -0.005782991   -0.004941855
     10        1          -0.000352390    0.000718049    0.000803878
     11        8           0.000548669    0.001089923    0.001107954
     12        1           0.000466359   -0.000255856   -0.000458703
     13        8          -0.000264633    0.006574556    0.003285918
     14        1           0.005087618   -0.001943477   -0.002918311
     15        6           0.004023415   -0.003248888   -0.002576852
     16        7          -0.000656043   -0.001069966   -0.000318977
     17        1          -0.000157665    0.000101490    0.000370173
     18        1          -0.000780304    0.000051549    0.000766543
     19        8           0.030007180    0.005696074    0.006128598
     20        6           0.000498884   -0.000083113   -0.001252136
     21        1           0.000311456    0.000143681   -0.001021050
     22        6           0.010163842   -0.000464374   -0.001006632
     23        1           0.001109046    0.001984934   -0.000481125
     24        8          -0.002128657    0.001197978    0.002115318
     25        1          -0.001149100    0.000934630   -0.000687064
     26        1           0.000332015   -0.000093784    0.000103990
     27       29           0.011112957   -0.007005887    0.013931207
     28       17          -0.007843219    0.007140441    0.008314551
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030007180 RMS     0.005876637
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 21:49:20 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.219960701 RMS     0.027069460
 Search for a local minimum.
 Step number  10 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27069D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.05D-02 DEPred=-1.23D-02 R=-8.55D-01
 Trust test=-8.55D-01 RLast= 1.15D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.44772.
 Iteration  1 RMS(Cart)=  0.15297157 RMS(Int)=  0.01438550
 Iteration  2 RMS(Cart)=  0.09137476 RMS(Int)=  0.00160303
 Iteration  3 RMS(Cart)=  0.00309732 RMS(Int)=  0.00008977
 Iteration  4 RMS(Cart)=  0.00000296 RMS(Int)=  0.00008976
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008976
 ITry= 1 IFail=0 DXMaxC= 9.43D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88863   0.00151  -0.00045   0.00000  -0.00045   2.88817
    R2        2.05211  -0.01954   0.00014   0.00000   0.00014   2.05225
    R3        2.05295   0.00043  -0.00022   0.00000  -0.00022   2.05273
    R4        2.05070   0.00126  -0.00049   0.00000  -0.00049   2.05021
    R5        2.80380  -0.00539  -0.00345   0.00000  -0.00345   2.80034
    R6        2.86428   0.01450   0.00397   0.00000   0.00397   2.86825
    R7        2.05547   0.00014   0.00077   0.00000   0.00077   2.05624
    R8        1.91410  -0.00005   0.00084   0.00000   0.00084   1.91494
    R9        1.90889  -0.00047  -0.00092   0.00000  -0.00092   1.90797
   R10        2.46639  -0.00091   0.00087   0.00000   0.00087   2.46726
   R11        2.28446   0.05534   0.00028   0.00000   0.00028   2.28474
   R12        1.81069   0.00002   0.00004   0.00000   0.00004   1.81072
   R13        3.93753   0.02948  -0.04447   0.00000  -0.04447   3.89306
   R14        2.04729  -0.00072  -0.00085   0.00000  -0.00110   2.04618
   R15        4.19263   0.00610  -0.13638   0.00000  -0.13662   4.05601
   R16        2.05227  -0.00008   0.00032   0.00000   0.00032   2.05258
   R17        2.89169  -0.00484   0.00002   0.00000   0.00001   2.89171
   R18        2.05273   0.00001   0.00024   0.00000   0.00024   2.05297
   R19        6.02539   0.00613  -0.11238   0.00000  -0.11209   5.91330
   R20        1.91010  -0.00001  -0.00014   0.00000  -0.00014   1.90995
   R21        2.79046   0.00096   0.00031   0.00000   0.00031   2.79077
   R22        1.90656   0.00076   0.00087   0.00000   0.00087   1.90743
   R23        2.28107   0.00316   0.00078   0.00000   0.00079   2.28186
   R24        4.31467   0.00710  -0.07663   0.00000  -0.07676   4.23791
   R25        2.87387  -0.00924  -0.00098   0.00000  -0.00085   2.87303
   R26        2.06043   0.00005  -0.00017   0.00000  -0.00017   2.06026
   R27        2.48372  -0.00245  -0.00250   0.00000  -0.00250   2.48122
   R28        1.81074   0.00028  -0.00002   0.00000  -0.00002   1.81071
   R29        4.10117   0.00777  -0.00822   0.00000  -0.00822   4.09295
    A1        1.92755   0.01210   0.00176   0.00000   0.00176   1.92931
    A2        1.91799  -0.00136   0.00130   0.00000   0.00130   1.91930
    A3        1.93111  -0.00607   0.00164   0.00000   0.00165   1.93276
    A4        1.91427  -0.00228  -0.00323   0.00000  -0.00323   1.91104
    A5        1.89649  -0.00348  -0.00311   0.00000  -0.00311   1.89338
    A6        1.87557   0.00071   0.00151   0.00000   0.00151   1.87708
    A7        1.92859   0.02199   0.00636   0.00000   0.00637   1.93495
    A8        1.89691  -0.00409  -0.00694   0.00000  -0.00680   1.89011
    A9        1.92487  -0.01485  -0.00353   0.00000  -0.00349   1.92138
   A10        1.85028   0.00903   0.01791   0.00000   0.01789   1.86817
   A11        1.91966  -0.00785  -0.00764   0.00000  -0.00768   1.91198
   A12        1.94226  -0.00285  -0.00560   0.00000  -0.00559   1.93667
   A13        1.90952   0.00005  -0.00775   0.00000  -0.00776   1.90176
   A14        1.90216  -0.00308   0.00603   0.00000   0.00602   1.90818
   A15        1.84416   0.00100  -0.00227   0.00000  -0.00229   1.84187
   A16        2.09321  -0.07087  -0.01190   0.00000  -0.01180   2.08142
   A17        2.07853   0.14304   0.01694   0.00000   0.01706   2.09560
   A18        2.10799  -0.07072  -0.00756   0.00000  -0.00746   2.10054
   A19        1.99782  -0.00097  -0.00006   0.00000  -0.00006   1.99776
   A20        1.98592   0.21996   0.04203   0.00000   0.04203   2.02795
   A21        1.91724   0.00325   0.00154   0.00000   0.00145   1.91869
   A22        1.91603  -0.00364  -0.00044   0.00000  -0.00034   1.91569
   A23        1.90459  -0.00061  -0.00451   0.00000  -0.00447   1.90012
   A24        1.90279  -0.00181  -0.00065   0.00000  -0.00051   1.90228
   A25        1.87891  -0.00023   0.00372   0.00000   0.00383   1.88274
   A26        1.96984  -0.00086   0.00062   0.00000   0.00071   1.97055
   A27        1.94391   0.00318   0.00045   0.00000   0.00015   1.94406
   A28        1.55339  -0.00231   0.02394   0.00000   0.02395   1.57735
   A29        2.18046   0.00157  -0.02343   0.00000  -0.02325   2.15721
   A30        1.90566   0.00074   0.00195   0.00000   0.00197   1.90762
   A31        1.86772  -0.00090   0.00489   0.00000   0.00492   1.87264
   A32        1.91548   0.00078   0.00526   0.00000   0.00527   1.92075
   A33        1.93646   0.01513  -0.00046   0.00000  -0.00050   1.93595
   A34        1.93432   0.00293  -0.00497   0.00000  -0.00497   1.92935
   A35        1.95534  -0.00970   0.00554   0.00000   0.00556   1.96089
   A36        1.89519   0.00253  -0.00173   0.00000  -0.00172   1.89347
   A37        1.88868   0.00304  -0.00943   0.00000  -0.00937   1.87931
   A38        1.92056  -0.00243   0.01141   0.00000   0.01140   1.93196
   A39        1.86866   0.00360  -0.00030   0.00000  -0.00037   1.86829
   A40        2.14021  -0.00045  -0.00703   0.00000  -0.00685   2.13336
   A41        2.09258  -0.00149   0.00121   0.00000   0.00112   2.09370
   A42        2.05028   0.00198   0.00581   0.00000   0.00572   2.05600
   A43        1.98728   0.00014  -0.00019   0.00000  -0.00019   1.98710
   A44        1.63946   0.05289  -0.02569   0.00000  -0.02562   1.61384
   A45        1.62180  -0.01505   0.00484   0.00000   0.00465   1.62645
   A46        1.85414  -0.01838   0.01278   0.00000   0.01277   1.86691
   A47        1.62995   0.01119  -0.01246   0.00000  -0.01216   1.61779
   A48        1.45735   0.01255  -0.00645   0.00000  -0.00651   1.45083
    D1        0.99937   0.01204   0.01509   0.00000   0.01511   1.01448
    D2       -1.02406  -0.00873  -0.00606   0.00000  -0.00608  -1.03014
    D3        3.12557   0.00687   0.00733   0.00000   0.00734   3.13291
    D4       -1.11483   0.00794   0.01714   0.00000   0.01715  -1.09769
    D5       -3.13826  -0.01282  -0.00402   0.00000  -0.00404   3.14088
    D6        1.01136   0.00278   0.00937   0.00000   0.00938   1.02074
    D7        3.09992   0.01165   0.01343   0.00000   0.01344   3.11336
    D8        1.07649  -0.00912  -0.00773   0.00000  -0.00775   1.06874
    D9       -1.05707   0.00648   0.00566   0.00000   0.00567  -1.05140
   D10        2.68283  -0.00714   0.01257   0.00000   0.01263   2.69547
   D11        0.67428  -0.00666   0.01625   0.00000   0.01631   0.69059
   D12       -1.54803   0.00458   0.01840   0.00000   0.01834  -1.52969
   D13        2.72660   0.00506   0.02209   0.00000   0.02201   2.74861
   D14        0.55357   0.00221   0.01794   0.00000   0.01795   0.57152
   D15       -1.45499   0.00268   0.02163   0.00000   0.02163  -1.43336
   D16       -1.47266   0.02414   0.03295   0.00000   0.03294  -1.43973
   D17        1.58055   0.03911   0.00778   0.00000   0.00784   1.58839
   D18        2.73717  -0.00447   0.01923   0.00000   0.01919   2.75636
   D19       -0.49281   0.01050  -0.00594   0.00000  -0.00590  -0.49871
   D20        0.65031   0.00106   0.02071   0.00000   0.02065   0.67096
   D21       -2.57966   0.01603  -0.00446   0.00000  -0.00445  -2.58411
   D22       -0.11499   0.01348  -0.02051   0.00000  -0.02070  -0.13569
   D23        3.11650  -0.01272   0.00301   0.00000   0.00321   3.11971
   D24        0.14417  -0.00168   0.07096   0.00000   0.07089   0.21506
   D25       -3.08657   0.01354   0.04524   0.00000   0.04531  -3.04127
   D26       -1.23070  -0.06818  -0.30370   0.00000  -0.30368  -1.53438
   D27       -3.08957  -0.05229  -0.31497   0.00000  -0.31499   2.87863
   D28        0.85345   0.00130  -0.00711   0.00000  -0.00707   0.84639
   D29       -1.25802   0.00201   0.00463   0.00000   0.00459  -1.25344
   D30        2.96495   0.00174   0.00279   0.00000   0.00283   2.96778
   D31       -1.24750   0.00066  -0.00832   0.00000  -0.00832  -1.25582
   D32        2.92421   0.00138   0.00341   0.00000   0.00333   2.92754
   D33        0.86400   0.00111   0.00158   0.00000   0.00157   0.86557
   D34        2.96488   0.00016  -0.01277   0.00000  -0.01281   2.95206
   D35        0.85341   0.00088  -0.00104   0.00000  -0.00116   0.85224
   D36       -1.20680   0.00061  -0.00287   0.00000  -0.00292  -1.20972
   D37        0.74032  -0.00136   0.00139   0.00000   0.00134   0.74167
   D38       -1.37115  -0.00064   0.01312   0.00000   0.01300  -1.35816
   D39        2.85182  -0.00091   0.01129   0.00000   0.01124   2.86306
   D40        1.95398   0.00340   0.00902   0.00000   0.00892   1.96290
   D41        0.02942   0.00652  -0.00130   0.00000  -0.00138   0.02804
   D42       -1.98868   0.00379  -0.01171   0.00000  -0.01209  -2.00077
   D43        0.54096   0.00308   0.03170   0.00000   0.03174   0.57269
   D44        2.69138  -0.00510   0.02931   0.00000   0.02929   2.72067
   D45       -1.55548  -0.00037   0.02967   0.00000   0.02968  -1.52580
   D46        2.58308   0.00287   0.04190   0.00000   0.04191   2.62499
   D47       -1.54968  -0.00531   0.03950   0.00000   0.03946  -1.51022
   D48        0.48664  -0.00058   0.03986   0.00000   0.03985   0.52649
   D49       -0.18110   0.00591   0.00916   0.00000   0.00903  -0.17207
   D50        2.97701   0.00313   0.00978   0.00000   0.00968   2.98669
   D51       -2.75284   0.00649  -0.00612   0.00000  -0.00634  -2.75918
   D52       -1.10872   0.00481  -0.00823   0.00000  -0.00825  -1.11697
   D53        1.84121  -0.00115  -0.03602   0.00000  -0.03599   1.80522
   D54       -1.31652   0.00153  -0.03666   0.00000  -0.03667  -1.35319
   D55       -0.29643  -0.00066  -0.02686   0.00000  -0.02687  -0.32330
   D56        2.82902   0.00203  -0.02750   0.00000  -0.02755   2.80147
   D57       -2.36604  -0.00136  -0.03512   0.00000  -0.03513  -2.40117
   D58        0.75941   0.00132  -0.03577   0.00000  -0.03581   0.72360
   D59       -3.13338   0.00148  -0.01440   0.00000  -0.01441   3.13540
   D60        0.02390  -0.00113  -0.01368   0.00000  -0.01367   0.01023
   D61        2.42001   0.03319  -0.00936   0.00000  -0.00948   2.41053
   D62        2.47708   0.03551  -0.01216   0.00000  -0.01217   2.46492
   D63        0.76269  -0.01617   0.01513   0.00000   0.01494   0.77763
   D64        0.81976  -0.01385   0.01233   0.00000   0.01226   0.83202
         Item               Value     Threshold  Converged?
 Maximum Force            0.219961     0.000450     NO 
 RMS     Force            0.027069     0.000300     NO 
 Maximum Displacement     0.942791     0.001800     NO 
 RMS     Displacement     0.234195     0.001200     NO 
 Predicted change in Energy=-9.707081D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 21:49:22 2021, MaxMem=  4294967296 cpu:        33.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.651635   -1.042999   -1.338726
      2          6           0       -2.919462    0.279321   -0.620667
      3          1           0       -1.686181   -1.446060   -1.047442
      4          1           0       -2.671796   -0.891799   -2.414223
      5          1           0       -3.416479   -1.773397   -1.096672
      6          7           0       -1.855417    1.266711   -0.918715
      7          1           0       -2.233263    2.200734   -0.810557
      8          1           0       -1.593036    1.192111   -1.890822
      9          6           0       -2.883759    0.024933    0.875249
     10          1           0       -3.884133    0.680784   -0.924361
     11          8           0       -3.948014   -0.444493    1.468239
     12          1           0       -4.726973   -0.485109    0.911724
     13          8           0       -1.846716    0.143680    1.485333
     14          1           0        2.688124    0.836275    1.343853
     15          6           0        3.262830    0.673741    0.440672
     16          7           0        1.318559    1.613084   -0.761846
     17          1           0        3.924516    1.517214    0.265984
     18          1           0        1.735148    2.452682   -0.383628
     19          8           0        0.405568   -0.869487   -0.404561
     20          6           0        2.318189    0.526047   -0.754079
     21          1           0        3.878622   -0.211773    0.570655
     22          6           0        1.564422   -0.794149   -0.735398
     23          1           0        1.037612    1.818115   -1.709399
     24          8           0        2.209858   -1.873221   -1.113553
     25          1           0        2.911941    0.542131   -1.668317
     26          1           0        3.121234   -1.712520   -1.361930
     27         29           0       -0.301665    1.065381    0.481655
     28         17           0        0.843020    1.387154    2.291979
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528356   0.000000
     3  H    1.086004   2.163344   0.000000
     4  H    1.086260   2.156317   1.773903   0.000000
     5  H    1.084923   2.165008   1.761677   1.751488   0.000000
     6  N    2.478938   1.481878   2.721092   2.749942   3.422111
     7  H    3.312975   2.049086   3.695202   3.511099   4.156390
     8  H    2.534001   2.050825   2.771266   2.404236   3.570695
     9  C    2.469017   1.517811   2.700880   3.421395   2.721443
    10  H    2.159208   1.088115   3.060981   2.482432   2.504275
    11  O    3.149263   2.438310   3.528126   4.111243   2.937223
    12  H    3.111719   2.489914   3.742749   3.930785   2.722266
    13  O    3.167240   2.367365   2.994660   4.118192   3.578559
    14  H    6.264258   5.967793   5.482872   6.770385   7.073382
    15  C    6.410488   6.285121   5.585764   6.769130   7.277712
    16  N    4.811446   4.445186   4.297487   4.992766   5.831033
    17  H    7.237095   7.011316   6.479660   7.516527   8.159360
    18  H    5.689979   5.142477   5.229372   5.893218   6.701301
    19  O    3.201447   3.524526   2.262995   3.675514   3.987996
    20  C    5.244318   5.245156   4.473282   5.446679   6.187991
    21  H    6.854264   6.919130   5.925263   7.230484   7.644420
    22  C    4.266271   4.612019   3.329982   4.557798   5.089089
    23  H    4.683366   4.383110   4.302566   4.647592   5.754417
    24  O    4.937012   5.584469   3.919944   5.146404   5.627248
    25  H    5.794363   5.930589   5.047882   5.812972   6.762939
    26  H    5.811611   6.403664   4.825054   5.944754   6.543376
    27  Cu   3.644368   2.947179   3.249978   4.223053   4.500205
    28  Cl   5.594665   4.885394   5.057242   6.300468   6.294075
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.013343   0.000000
     8  H    1.009654   1.610647   0.000000
     9  C    2.412013   2.828285   3.267938   0.000000
    10  H    2.111642   2.246903   2.538628   2.160899   0.000000
    11  O    3.606208   3.889795   4.416751   1.305617   2.644780
    12  H    3.829519   4.049518   4.526466   1.912828   2.332572
    13  O    2.653436   3.106767   3.544289   1.209034   3.200964
    14  H    5.093943   5.542858   5.377553   5.650111   6.954390
    15  C    5.328790   5.839891   5.411470   6.195997   7.276157
    16  N    3.196671   3.600437   3.151062   4.781400   5.288062
    17  H    5.905411   6.288432   5.933033   6.996479   7.943018
    18  H    3.819031   3.999254   3.864904   5.367778   5.916784
    19  O    3.152737   4.068724   3.233199   3.641095   4.590759
    20  C    4.242014   4.850102   4.127167   5.474130   6.206589
    21  H    6.106009   6.714393   6.161883   6.773375   7.955633
    22  C    3.997005   4.837084   3.905096   4.801187   5.647822
    23  H    3.049401   3.413640   2.710185   5.027232   5.112082
    24  O    5.140389   6.035747   4.945949   5.788200   6.610255
    25  H    4.880022   5.473558   4.557060   6.350382   6.838078
    26  H    5.817157   6.654939   5.562459   6.639553   7.415831
    27  Cu   2.101360   2.586486   2.704135   2.811523   3.867671
    28  Cl   4.195787   4.444228   4.844403   4.213272   5.761057
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958194   0.000000
    13  O    2.182131   3.003379   0.000000
    14  H    6.759746   7.544300   4.589605   0.000000
    15  C    7.369031   8.087137   5.242112   1.082793   0.000000
    16  N    6.078133   6.614508   4.150654   2.629279   2.471559
    17  H    8.201856   8.903625   6.056444   1.775990   1.086181
    18  H    6.642391   7.215785   4.653413   2.550515   2.485541
    19  O    4.758327   5.312563   3.109820   3.343148   3.355581
    20  C    6.719074   7.309696   4.744218   2.152768   1.530225
    21  H    7.881374   8.616688   5.808827   1.764518   1.086384
    22  C    5.946867   6.510773   4.176964   2.871284   2.534252
    23  H    6.330343   6.738365   4.618375   3.607014   3.299090
    24  O    6.828346   7.358548   5.222824   3.689031   3.164077
    25  H    7.607259   8.128028   5.722681   3.034762   2.142027
    26  H    7.719587   8.262590   6.019378   3.742352   2.993938
    27  Cu   4.068038   4.708751   2.060118   3.120050   3.586180
    28  Cl   5.194949   6.036166   3.071089   2.146350   3.129182
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.802969   0.000000
    18  H    1.010703   2.467880   0.000000
    19  O    2.669151   4.304528   3.578412   0.000000
    20  C    1.476811   2.145512   2.046728   2.393282   0.000000
    21  H    3.414614   1.756225   3.550276   3.666843   2.175833
    22  C    2.419901   3.451841   3.270291   1.207507   1.520339
    23  H    1.009369   3.510968   1.626931   3.053733   2.054739
    24  O    3.615582   4.042056   4.412661   2.183029   2.428465
    25  H    2.123086   2.391153   2.585628   3.141918   1.090243
    26  H    3.830063   3.704935   4.497468   3.000351   2.454699
    27  Cu   2.114568   4.255733   2.611881   2.242603   2.946448
    28  Cl   3.098876   3.690147   3.014981   3.543321   3.492292
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.720378   0.000000
    23  H    4.170183   2.837275   0.000000
    24  O    2.895123   1.313006   3.918565   0.000000
    25  H    2.552614   2.114660   2.267803   2.575773   0.000000
    26  H    2.561399   1.913011   4.114316   0.958187   2.284979
    27  Cu   4.371938   2.901956   2.676002   4.181844   3.901721
    28  Cl   3.838542   3.800463   4.029221   4.908762   4.547355
                   26         27         28
    26  H    0.000000
    27  Cu   4.778261   0.000000
    28  Cl   5.305591   2.165898   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.03D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.417477    2.104793    0.002115
      2          6           0       -2.638695    0.740751    0.655048
      3          1           0       -1.499481    2.105123   -0.578133
      4          1           0       -2.364729    2.876792    0.764478
      5          1           0       -3.241811    2.352877   -0.658177
      6          7           0       -1.496051    0.381771    1.527665
      7          1           0       -1.816929   -0.260432    2.242841
      8          1           0       -1.182846    1.203776    2.023257
      9          6           0       -2.707350   -0.306735   -0.441223
     10          1           0       -3.555294    0.751319    1.241333
     11          8           0       -3.833155   -0.493788   -1.075424
     12          1           0       -4.579253   -0.017666   -0.708299
     13          8           0       -1.702133   -0.874386   -0.800493
     14          1           0        2.869104   -1.208047   -0.561871
     15          6           0        3.483569   -0.391024   -0.205014
     16          7           0        1.679294    0.025800    1.431891
     17          1           0        4.208694   -0.759945    0.514625
     18          1           0        2.127726   -0.782277    1.841087
     19          8           0        0.584706    1.229836   -0.683892
     20          6           0        2.602632    0.661979    0.470800
     21          1           0        4.030763    0.029531   -1.044027
     22          6           0        1.763348    1.441573   -0.528833
     23          1           0        1.468363    0.664958    2.184095
     24          8           0        2.356944    2.384971   -1.222829
     25          1           0        3.248534    1.380968    0.975273
     26          1           0        3.289906    2.481387   -1.026849
     27         29           0       -0.043488   -0.631918    0.397084
     28         17           0        1.012274   -2.283930   -0.523425
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7850131      0.3899703      0.3196955
 Leave Link  202 at Fri Jul 23 21:49:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1606.6739768757 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 21:49:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.37D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 21:49:23 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 21:49:23 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999838   -0.004981   -0.017165    0.002128 Ang=  -2.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999780    0.013600    0.012781   -0.009595 Ang=   2.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.52D-01
 Max alpha theta= 16.450 degrees.
 Max  beta theta= 16.470 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Fri Jul 23 21:49:25 2021, MaxMem=  4294967296 cpu:        22.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.45534161618    
 DIIS: error= 4.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45534161618     IErMin= 1 ErrMin= 4.33D-03
 ErrMax= 4.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.815 Goal=   None    Shift=    0.000
 Gap=   223.065 Goal=   None    Shift=    0.000
 GapD=  103.815 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.33D-02 MaxDP=1.44D+00              OVMax= 2.23D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.69D-03    CP:  1.14D+00
 E= -2747.46192253022     Delta-E=       -0.006580914038 Rises=F Damp=F
 DIIS: error= 8.56D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.46192253022     IErMin= 2 ErrMin= 8.56D-04
 ErrMax= 8.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 1.01D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03
 Coeff-Com:  0.758D-01 0.924D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.752D-01 0.925D+00
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=9.38D-04 MaxDP=1.11D-01 DE=-6.58D-03 OVMax= 1.68D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.36D-04    CP:  1.14D+00  1.00D+00
 E= -2747.46156996279     Delta-E=        0.000352567430 Rises=F Damp=F
 DIIS: error= 1.11D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.46192253022     IErMin= 2 ErrMin= 8.56D-04
 ErrMax= 1.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-03 BMatP= 5.75D-03
 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01
 Coeff-Com: -0.608D-02 0.551D+00 0.455D+00
 Coeff-En:   0.000D+00 0.564D+00 0.436D+00
 Coeff:     -0.140D-02 0.561D+00 0.441D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=6.59D-04 MaxDP=6.65D-02 DE= 3.53D-04 OVMax= 1.01D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  1.15D+00  1.04D+00  5.27D-01
 E= -2747.46301189977     Delta-E=       -0.001441936978 Rises=F Damp=F
 DIIS: error= 7.87D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.46301189977     IErMin= 4 ErrMin= 7.87D-05
 ErrMax= 7.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 5.75D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-02 0.182D+00 0.146D+00 0.676D+00
 Coeff:     -0.398D-02 0.182D+00 0.146D+00 0.676D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.93D-02 DE=-1.44D-03 OVMax= 8.65D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.36D-05    CP:  1.15D+00  1.04D+00  5.72D-01  9.45D-01
 E= -2747.46302332890     Delta-E=       -0.000011429131 Rises=F Damp=F
 DIIS: error= 6.09D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.46302332890     IErMin= 5 ErrMin= 6.09D-05
 ErrMax= 6.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 4.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-03-0.184D-01-0.175D-01 0.316D+00 0.720D+00
 Coeff:     -0.580D-03-0.184D-01-0.175D-01 0.316D+00 0.720D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.77D-02 DE=-1.14D-05 OVMax= 8.84D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.29D-05    CP:  1.15D+00  1.05D+00  5.32D-01  1.19D+00  7.58D-01
 E= -2747.46302890734     Delta-E=       -0.000005578445 Rises=F Damp=F
 DIIS: error= 5.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.46302890734     IErMin= 6 ErrMin= 5.02D-05
 ErrMax= 5.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.288D-01-0.240D-01 0.877D-01 0.355D+00 0.610D+00
 Coeff:      0.120D-03-0.288D-01-0.240D-01 0.877D-01 0.355D+00 0.610D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=3.32D-05 MaxDP=3.55D-03 DE=-5.58D-06 OVMax= 6.86D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.15D+00  1.04D+00  5.46D-01  1.18D+00  9.38D-01
                    CP:  9.49D-01
 E= -2747.46303186793     Delta-E=       -0.000002960584 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.46303186793     IErMin= 7 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.404D-02-0.248D-02-0.618D-01-0.105D+00 0.206D+00
 Coeff-Com:  0.967D+00
 Coeff:      0.209D-03-0.404D-02-0.248D-02-0.618D-01-0.105D+00 0.206D+00
 Coeff:      0.967D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=3.99D-05 MaxDP=6.61D-03 DE=-2.96D-06 OVMax= 1.06D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.15D+00  1.04D+00  5.33D-01  1.25D+00  9.55D-01
                    CP:  1.37D+00  1.75D+00
 E= -2747.46303584690     Delta-E=       -0.000003978970 Rises=F Damp=F
 DIIS: error= 4.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.46303584690     IErMin= 8 ErrMin= 4.18D-05
 ErrMax= 4.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.733D-04 0.335D-01 0.280D-01-0.124D+00-0.464D+00-0.714D+00
 Coeff-Com:  0.330D+00 0.191D+01
 Coeff:     -0.733D-04 0.335D-01 0.280D-01-0.124D+00-0.464D+00-0.714D+00
 Coeff:      0.330D+00 0.191D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=8.47D-05 MaxDP=1.44D-02 DE=-3.98D-06 OVMax= 2.84D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  1.15D+00  1.04D+00  5.10D-01  1.36D+00  1.13D+00
                    CP:  2.36D+00  3.00D+00  2.65D+00
 E= -2747.46304428097     Delta-E=       -0.000008434072 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.46304428097     IErMin= 9 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03 0.202D-01 0.151D-01 0.605D-02-0.911D-01-0.620D+00
 Coeff-Com: -0.741D+00 0.755D+00 0.166D+01
 Coeff:     -0.263D-03 0.202D-01 0.151D-01 0.605D-02-0.911D-01-0.620D+00
 Coeff:     -0.741D+00 0.755D+00 0.166D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.94D-02 DE=-8.43D-06 OVMax= 3.97D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.26D-05    CP:  1.15D+00  1.04D+00  4.75D-01  1.50D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.46305105588     Delta-E=       -0.000006774910 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.46305105588     IErMin=10 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 8.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-04-0.657D-02-0.609D-02 0.446D-01 0.161D+00 0.479D-01
 Coeff-Com: -0.232D+00-0.609D+00 0.493D+00 0.111D+01
 Coeff:     -0.437D-04-0.657D-02-0.609D-02 0.446D-01 0.161D+00 0.479D-01
 Coeff:     -0.232D+00-0.609D+00 0.493D+00 0.111D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.00D-05 MaxDP=7.21D-03 DE=-6.77D-06 OVMax= 1.79D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  1.15D+00  1.04D+00  4.60D-01  1.54D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2747.46305221053     Delta-E=       -0.000001154656 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.46305221053     IErMin=11 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 2.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-04-0.836D-02-0.667D-02 0.180D-01 0.112D+00 0.146D+00
 Coeff-Com:  0.136D+00-0.540D+00-0.154D+00 0.542D+00 0.755D+00
 Coeff:      0.407D-04-0.836D-02-0.667D-02 0.180D-01 0.112D+00 0.146D+00
 Coeff:      0.136D+00-0.540D+00-0.154D+00 0.542D+00 0.755D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.66D-03 DE=-1.15D-06 OVMax= 4.88D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.60D-06    CP:  1.15D+00  1.04D+00  4.58D-01  1.55D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.29D+00
 E= -2747.46305232663     Delta-E=       -0.000000116101 Rises=F Damp=F
 DIIS: error= 2.60D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.46305232663     IErMin=12 ErrMin= 2.60D-06
 ErrMax= 2.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 9.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.861D-03-0.191D-03-0.752D-02 0.318D-02-0.319D-02
 Coeff-Com:  0.148D+00-0.603D-01-0.138D+00-0.946D-01 0.233D+00 0.921D+00
 Coeff:      0.231D-04-0.861D-03-0.191D-03-0.752D-02 0.318D-02-0.319D-02
 Coeff:      0.148D+00-0.603D-01-0.138D+00-0.946D-01 0.233D+00 0.921D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=7.17D-04 DE=-1.16D-07 OVMax= 1.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  1.15D+00  1.04D+00  4.59D-01  1.55D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.41D+00  1.56D+00
 E= -2747.46305235019     Delta-E=       -0.000000023556 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.46305235019     IErMin=13 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 2.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05 0.200D-02 0.194D-02-0.863D-02-0.272D-01-0.528D-01
 Coeff-Com:  0.396D-01 0.111D+00-0.577D-02-0.187D+00-0.111D+00 0.348D+00
 Coeff-Com:  0.890D+00
 Coeff:     -0.304D-05 0.200D-02 0.194D-02-0.863D-02-0.272D-01-0.528D-01
 Coeff:      0.396D-01 0.111D+00-0.577D-02-0.187D+00-0.111D+00 0.348D+00
 Coeff:      0.890D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=4.50D-04 DE=-2.36D-08 OVMax= 7.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.95D-07    CP:  1.15D+00  1.04D+00  4.60D-01  1.55D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.46D+00  1.95D+00  1.83D+00
 E= -2747.46305236011     Delta-E=       -0.000000009923 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.46305236011     IErMin=14 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 7.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-05 0.595D-03 0.460D-03 0.135D-03-0.561D-02-0.129D-01
 Coeff-Com: -0.301D-01 0.370D-01 0.380D-01-0.101D-01-0.798D-01-0.188D+00
 Coeff-Com:  0.207D+00 0.104D+01
 Coeff:     -0.590D-05 0.595D-03 0.460D-03 0.135D-03-0.561D-02-0.129D-01
 Coeff:     -0.301D-01 0.370D-01 0.380D-01-0.101D-01-0.798D-01-0.188D+00
 Coeff:      0.207D+00 0.104D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=3.44D-04 DE=-9.92D-09 OVMax= 4.91D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.17D-07    CP:  1.15D+00  1.04D+00  4.60D-01  1.55D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.48D+00  2.14D+00  2.38D+00  1.81D+00
 E= -2747.46305236681     Delta-E=       -0.000000006698 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.46305236681     IErMin=15 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-05-0.140D-02-0.136D-02 0.563D-02 0.191D-01 0.359D-01
 Coeff-Com: -0.210D-01-0.767D-01-0.483D-02 0.125D+00 0.891D-01-0.207D+00
 Coeff-Com: -0.666D+00-0.149D+00 0.185D+01
 Coeff:      0.249D-05-0.140D-02-0.136D-02 0.563D-02 0.191D-01 0.359D-01
 Coeff:     -0.210D-01-0.767D-01-0.483D-02 0.125D+00 0.891D-01-0.207D+00
 Coeff:     -0.666D+00-0.149D+00 0.185D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=4.20D-04 DE=-6.70D-09 OVMax= 9.06D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  1.15D+00  1.04D+00  4.60D-01  1.55D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.49D+00  2.32D+00  3.00D+00  2.93D+00  2.55D+00
 E= -2747.46305237565     Delta-E=       -0.000000008838 Rises=F Damp=F
 DIIS: error= 9.31D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.46305237565     IErMin=16 ErrMin= 9.31D-07
 ErrMax= 9.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-05-0.323D-05 0.157D-04-0.155D-02-0.169D-02 0.996D-04
 Coeff-Com:  0.246D-01-0.344D-02-0.247D-01-0.266D-01 0.296D-01 0.209D+00
 Coeff-Com: -0.103D-01-0.790D+00-0.373D+00 0.197D+01
 Coeff:      0.281D-05-0.323D-05 0.157D-04-0.155D-02-0.169D-02 0.996D-04
 Coeff:      0.246D-01-0.344D-02-0.247D-01-0.266D-01 0.296D-01 0.209D+00
 Coeff:     -0.103D-01-0.790D+00-0.373D+00 0.197D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=2.29D-04 DE=-8.84D-09 OVMax= 1.16D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.15D+00  1.04D+00  4.60D-01  1.56D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.50D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00
 E= -2747.46305238187     Delta-E=       -0.000000006217 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.46305238187     IErMin=17 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-06 0.663D-03 0.612D-03-0.308D-02-0.103D-01-0.153D-01
 Coeff-Com:  0.155D-01 0.364D-01-0.601D-02-0.662D-01-0.325D-01 0.176D+00
 Coeff-Com:  0.320D+00-0.197D+00-0.979D+00 0.573D+00 0.119D+01
 Coeff:     -0.167D-06 0.663D-03 0.612D-03-0.308D-02-0.103D-01-0.153D-01
 Coeff:      0.155D-01 0.364D-01-0.601D-02-0.662D-01-0.325D-01 0.176D+00
 Coeff:      0.320D+00-0.197D+00-0.979D+00 0.573D+00 0.119D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.71D-04 DE=-6.22D-09 OVMax= 6.85D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.43D-07    CP:  1.15D+00  1.04D+00  4.59D-01  1.56D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.49D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00
 E= -2747.46305238338     Delta-E=       -0.000000001515 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.46305238338     IErMin=18 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 3.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-06 0.858D-04 0.605D-04 0.999D-04-0.125D-02-0.757D-03
 Coeff-Com: -0.482D-02 0.539D-02 0.472D-02-0.190D-02-0.101D-01-0.233D-01
 Coeff-Com:  0.504D-01 0.149D+00-0.543D-01-0.399D+00 0.194D+00 0.109D+01
 Coeff:     -0.639D-06 0.858D-04 0.605D-04 0.999D-04-0.125D-02-0.757D-03
 Coeff:     -0.482D-02 0.539D-02 0.472D-02-0.190D-02-0.101D-01-0.233D-01
 Coeff:      0.504D-01 0.149D+00-0.543D-01-0.399D+00 0.194D+00 0.109D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=6.96D-05 DE=-1.52D-09 OVMax= 2.19D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.15D+00  1.04D+00  4.59D-01  1.56D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.49D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.61D+00
 E= -2747.46305238357     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 4.71D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.46305238357     IErMin=19 ErrMin= 4.71D-08
 ErrMax= 4.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 6.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-07-0.827D-04-0.759D-04 0.393D-03 0.125D-02 0.203D-02
 Coeff-Com: -0.212D-02-0.423D-02 0.614D-03 0.812D-02 0.390D-02-0.236D-01
 Coeff-Com: -0.419D-01 0.268D-01 0.132D+00-0.785D-01-0.170D+00-0.408D-02
 Coeff-Com:  0.115D+01
 Coeff:      0.180D-07-0.827D-04-0.759D-04 0.393D-03 0.125D-02 0.203D-02
 Coeff:     -0.212D-02-0.423D-02 0.614D-03 0.812D-02 0.390D-02-0.236D-01
 Coeff:     -0.419D-01 0.268D-01 0.132D+00-0.785D-01-0.170D+00-0.408D-02
 Coeff:      0.115D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.96D-05 DE=-1.89D-10 OVMax= 5.12D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.15D+00  1.04D+00  4.59D-01  1.56D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.49D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.40D+00  1.79D+00  1.48D+00
 E= -2747.46305238350     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46305238357     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 9.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-06-0.124D-04-0.507D-05-0.551D-04 0.212D-03-0.114D-03
 Coeff-Com:  0.109D-02-0.817D-03-0.778D-03-0.334D-04 0.157D-02 0.455D-02
 Coeff-Com: -0.784D-02-0.289D-01 0.507D-02 0.814D-01-0.323D-01-0.217D+00
 Coeff-Com: -0.327D-01 0.123D+01
 Coeff:      0.120D-06-0.124D-04-0.507D-05-0.551D-04 0.212D-03-0.114D-03
 Coeff:      0.109D-02-0.817D-03-0.778D-03-0.334D-04 0.157D-02 0.455D-02
 Coeff:     -0.784D-02-0.289D-01 0.507D-02 0.814D-01-0.323D-01-0.217D+00
 Coeff:     -0.327D-01 0.123D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=9.08D-08 MaxDP=1.88D-05 DE= 7.64D-11 OVMax= 2.60D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.46305238334     Delta-E=        0.000000000151 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46305238357     IErMin=20 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-04 0.192D-04-0.104D-03-0.289D-03-0.566D-03 0.616D-03
 Coeff-Com:  0.933D-03-0.133D-03-0.193D-02-0.760D-03 0.696D-02 0.113D-01
 Coeff-Com: -0.972D-02-0.386D-01 0.279D-01 0.508D-01-0.904D-02-0.387D+00
 Coeff-Com:  0.101D+00 0.125D+01
 Coeff:      0.200D-04 0.192D-04-0.104D-03-0.289D-03-0.566D-03 0.616D-03
 Coeff:      0.933D-03-0.133D-03-0.193D-02-0.760D-03 0.696D-02 0.113D-01
 Coeff:     -0.972D-02-0.386D-01 0.279D-01 0.508D-01-0.904D-02-0.387D+00
 Coeff:      0.101D+00 0.125D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=1.20D-05 DE= 1.51D-10 OVMax= 2.24D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.98D-08    CP:  1.00D+00
 E= -2747.46305238329     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 2.35D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.46305238357     IErMin=20 ErrMin= 2.35D-08
 ErrMax= 2.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05 0.265D-04-0.905D-04 0.522D-04-0.479D-03 0.260D-03
 Coeff-Com:  0.394D-03 0.126D-03-0.631D-03-0.125D-02 0.512D-02 0.134D-01
 Coeff-Com: -0.936D-02-0.384D-01 0.296D-01 0.116D+00-0.103D+00-0.614D+00
 Coeff-Com:  0.424D+00 0.118D+01
 Coeff:      0.374D-05 0.265D-04-0.905D-04 0.522D-04-0.479D-03 0.260D-03
 Coeff:      0.394D-03 0.126D-03-0.631D-03-0.125D-02 0.512D-02 0.134D-01
 Coeff:     -0.936D-02-0.384D-01 0.296D-01 0.116D+00-0.103D+00-0.614D+00
 Coeff:      0.424D+00 0.118D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.89D-08 MaxDP=6.95D-06 DE= 5.28D-11 OVMax= 2.31D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00  1.67D+00
 E= -2747.46305238335     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.46305238357     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05-0.596D-06 0.207D-04 0.319D-04 0.376D-04-0.638D-04
 Coeff-Com:  0.227D-04-0.908D-04-0.164D-02-0.340D-02 0.259D-02 0.129D-01
 Coeff-Com: -0.521D-02-0.251D-01-0.136D-01 0.218D+00 0.568D-01-0.809D+00
 Coeff-Com: -0.149D+00 0.172D+01
 Coeff:     -0.136D-05-0.596D-06 0.207D-04 0.319D-04 0.376D-04-0.638D-04
 Coeff:      0.227D-04-0.908D-04-0.164D-02-0.340D-02 0.259D-02 0.129D-01
 Coeff:     -0.521D-02-0.251D-01-0.136D-01 0.218D+00 0.568D-01-0.809D+00
 Coeff:     -0.149D+00 0.172D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=7.74D-08 MaxDP=1.13D-05 DE=-6.18D-11 OVMax= 2.56D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.00D+00  2.25D+00  2.82D+00
 E= -2747.46305238335     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.46305238357     IErMin=20 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 6.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04 0.260D-04-0.107D-03-0.603D-04 0.759D-04 0.375D-03
 Coeff-Com:  0.202D-03-0.137D-02-0.450D-02-0.373D-02 0.111D-01 0.104D-01
 Coeff-Com: -0.173D-01-0.407D-01 0.866D-01 0.246D+00-0.328D+00-0.543D+00
 Coeff-Com:  0.185D+00 0.140D+01
 Coeff:      0.261D-04 0.260D-04-0.107D-03-0.603D-04 0.759D-04 0.375D-03
 Coeff:      0.202D-03-0.137D-02-0.450D-02-0.373D-02 0.111D-01 0.104D-01
 Coeff:     -0.173D-01-0.407D-01 0.866D-01 0.246D+00-0.328D+00-0.543D+00
 Coeff:      0.185D+00 0.140D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.85D-08 MaxDP=4.88D-06 DE= 0.00D+00 OVMax= 2.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.00D+00  2.76D+00  3.00D+00  1.52D+00
 E= -2747.46305238333     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 7.96D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.46305238357     IErMin=20 ErrMin= 7.96D-09
 ErrMax= 7.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 3.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-04 0.923D-04 0.577D-04-0.125D-03-0.352D-03 0.500D-04
 Coeff-Com:  0.216D-02 0.306D-02-0.472D-02-0.955D-02 0.121D-01 0.107D-01
 Coeff-Com: -0.195D-01-0.124D+00 0.137D+00 0.448D+00-0.183D+00-0.125D+01
 Coeff-Com:  0.509D+00 0.147D+01
 Coeff:     -0.319D-04 0.923D-04 0.577D-04-0.125D-03-0.352D-03 0.500D-04
 Coeff:      0.216D-02 0.306D-02-0.472D-02-0.955D-02 0.121D-01 0.107D-01
 Coeff:     -0.195D-01-0.124D+00 0.137D+00 0.448D+00-0.183D+00-0.125D+01
 Coeff:      0.509D+00 0.147D+01
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=8.11D-06 DE= 2.09D-11 OVMax= 2.24D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.32D+00  1.54D+00
 E= -2747.46305238339     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.96D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.46305238357     IErMin=20 ErrMin= 2.96D-09
 ErrMax= 2.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-14 BMatP= 2.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-04-0.198D-04-0.643D-04-0.521D-04 0.174D-03 0.126D-02
 Coeff-Com:  0.113D-02-0.318D-02-0.463D-02 0.669D-02 0.598D-02-0.657D-02
 Coeff-Com: -0.663D-01 0.829D-02 0.233D+00 0.736D-01-0.484D+00-0.203D+00
 Coeff-Com:  0.486D+00 0.951D+00
 Coeff:      0.375D-04-0.198D-04-0.643D-04-0.521D-04 0.174D-03 0.126D-02
 Coeff:      0.113D-02-0.318D-02-0.463D-02 0.669D-02 0.598D-02-0.657D-02
 Coeff:     -0.663D-01 0.829D-02 0.233D+00 0.736D-01-0.484D+00-0.203D+00
 Coeff:      0.486D+00 0.951D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=2.66D-06 DE=-5.73D-11 OVMax= 7.35D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.85D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.59D+00  1.58D+00
                    CP:  1.57D+00
 E= -2747.46305238332     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.14D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.46305238357     IErMin=20 ErrMin= 1.14D-09
 ErrMax= 1.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-15 BMatP= 4.46D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04-0.193D-04-0.212D-04 0.916D-07 0.141D-03 0.115D-03
 Coeff-Com: -0.101D-03-0.181D-03-0.478D-03 0.310D-04 0.298D-02 0.479D-02
 Coeff-Com: -0.258D-01-0.235D-01 0.652D-01 0.110D+00-0.185D+00-0.138D+00
 Coeff-Com:  0.265D+00 0.925D+00
 Coeff:      0.177D-04-0.193D-04-0.212D-04 0.916D-07 0.141D-03 0.115D-03
 Coeff:     -0.101D-03-0.181D-03-0.478D-03 0.310D-04 0.298D-02 0.479D-02
 Coeff:     -0.258D-01-0.235D-01 0.652D-01 0.110D+00-0.185D+00-0.138D+00
 Coeff:      0.265D+00 0.925D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=6.03D-09 MaxDP=1.17D-06 DE= 6.55D-11 OVMax= 2.03D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.24D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.72D+00  1.53D+00
                    CP:  1.78D+00  1.12D+00
 E= -2747.46305238330     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 9.02D-10 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=11 EnMin= -2747.46305238357     IErMin=20 ErrMin= 9.02D-10
 ErrMax= 9.02D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-15 BMatP= 7.10D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.67D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.68D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.73D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.850D-04-0.266D-05-0.697D-03 0.443D-03 0.290D-02 0.130D-02
 Coeff-Com: -0.132D-01-0.839D-02 0.191D-01 0.384D-01-0.279D-01-0.612D-01
 Coeff-Com: -0.171D-01 0.241D+00 0.825D+00
 Coeff:      0.850D-04-0.266D-05-0.697D-03 0.443D-03 0.290D-02 0.130D-02
 Coeff:     -0.132D-01-0.839D-02 0.191D-01 0.384D-01-0.279D-01-0.612D-01
 Coeff:     -0.171D-01 0.241D+00 0.825D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.59D-09 MaxDP=2.67D-07 DE= 2.73D-11 OVMax= 4.37D-08

 SCF Done:  E(UBHandHLYP) =  -2747.46305238     A.U. after   28 cycles
            NFock= 28  Conv=0.16D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739343761874D+03 PE=-9.721509414558D+03 EE= 2.628028623425D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Jul 23 21:53:26 2021, MaxMem=  4294967296 cpu:      3854.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12768180D+03


 **** Warning!!: The largest beta MO coefficient is  0.12715165D+03

 Leave Link  801 at Fri Jul 23 21:53:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 21:53:27 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 21:53:27 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 21:57:59 2021, MaxMem=  4294967296 cpu:      4306.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+02 2.33D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+01 4.35D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.15D-03 5.44D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.19D-05 4.89D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-07 4.59D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-09 3.82D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-11 2.97D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-13 2.97D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-15 3.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 22:15:58 2021, MaxMem=  4294967296 cpu:     17210.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 22:15:59 2021, MaxMem=  4294967296 cpu:        14.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 22:16:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 22:19:43 2021, MaxMem=  4294967296 cpu:      3571.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.85108598D-01 3.03238292D+00 3.39353697D+00
 Polarizability= 1.47670260D+02-4.67246405D+00 1.18102901D+02
                -1.02454752D+00 3.51526473D+00 1.01610516D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000281281   -0.001022616   -0.000083299
      2        6           0.000335215    0.003465246   -0.001444648
      3        1          -0.001747701    0.000418913   -0.001177930
      4        1          -0.000226982    0.000184142    0.000024322
      5        1          -0.000517866    0.000084835   -0.000201253
      6        7          -0.004322681    0.001757389    0.002591660
      7        1           0.001088988   -0.000420101   -0.000238199
      8        1           0.000931990   -0.001663668    0.000321095
      9        6          -0.000181417   -0.007767298   -0.004943672
     10        1          -0.000887422   -0.000851254    0.001149582
     11        8           0.000277289    0.001477062    0.001107746
     12        1           0.000234206    0.000006527   -0.000246266
     13        8          -0.000335602    0.007685512    0.001407137
     14        1           0.006760813   -0.001815900   -0.003449633
     15        6           0.005595370   -0.003971536   -0.003043952
     16        7          -0.001011886   -0.000551132   -0.000028571
     17        1           0.000056906   -0.000075735    0.000377577
     18        1          -0.000339042    0.000064151    0.000326925
     19        8           0.000839598   -0.001106005   -0.001875249
     20        6           0.001666150   -0.001179485   -0.000401500
     21        1           0.000590490    0.000167161   -0.001656078
     22        6           0.002654047    0.000011389    0.000070534
     23        1           0.000866221    0.001270848   -0.000231974
     24        8          -0.000445260    0.000261738    0.001158339
     25        1          -0.001962031    0.002032596   -0.001217699
     26        1           0.000245762   -0.000133482    0.000511374
     27       29           0.000144663   -0.006388477   -0.000546470
     28       17          -0.010591098    0.008059181    0.011740102
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011740102 RMS     0.002917969
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 22:19:43 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014650628 RMS     0.002373706
 Search for a local minimum.
 Step number  11 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23737D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00126   0.00201   0.00248   0.00308   0.00412
     Eigenvalues ---    0.00478   0.00675   0.01157   0.01226   0.01343
     Eigenvalues ---    0.01799   0.02706   0.02974   0.03489   0.03557
     Eigenvalues ---    0.03921   0.04264   0.04507   0.04606   0.04664
     Eigenvalues ---    0.04868   0.04947   0.05020   0.05259   0.05699
     Eigenvalues ---    0.05715   0.06307   0.06387   0.08279   0.08714
     Eigenvalues ---    0.09620   0.10760   0.11161   0.11817   0.13294
     Eigenvalues ---    0.13355   0.14026   0.15559   0.16184   0.16558
     Eigenvalues ---    0.16810   0.16977   0.17259   0.17438   0.19277
     Eigenvalues ---    0.20696   0.21438   0.22599   0.23369   0.25203
     Eigenvalues ---    0.25781   0.27613   0.28429   0.29258   0.30501
     Eigenvalues ---    0.31220   0.32778   0.34233   0.35328   0.35910
     Eigenvalues ---    0.36076   0.36274   0.36587   0.36643   0.36991
     Eigenvalues ---    0.39399   0.46455   0.46604   0.47655   0.47789
     Eigenvalues ---    0.48624   0.51191   0.52944   0.56416   0.56444
     Eigenvalues ---    0.89313   0.90347   2.10523
 RFO step:  Lambda=-9.58960267D-03 EMin= 1.25760664D-03
 Quintic linear search produced a step of -0.00983.
 Iteration  1 RMS(Cart)=  0.05814972 RMS(Int)=  0.01166543
 Iteration  2 RMS(Cart)=  0.01113862 RMS(Int)=  0.00085162
 Iteration  3 RMS(Cart)=  0.00006653 RMS(Int)=  0.00085089
 Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.00085089
 ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88817   0.00058  -0.00001   0.00197   0.00196   2.89014
    R2        2.05225  -0.00203   0.00000  -0.00221  -0.00221   2.05004
    R3        2.05273   0.00001   0.00000  -0.00018  -0.00018   2.05255
    R4        2.05021   0.00026  -0.00001   0.00051   0.00051   2.05071
    R5        2.80034  -0.00241  -0.00004  -0.01241  -0.01245   2.78789
    R6        2.86825  -0.00048   0.00005  -0.00336  -0.00331   2.86494
    R7        2.05624   0.00015   0.00001   0.00117   0.00118   2.05741
    R8        1.91494  -0.00082   0.00001  -0.00285  -0.00284   1.91210
    R9        1.90797   0.00006  -0.00001  -0.00040  -0.00041   1.90756
   R10        2.46726  -0.00056   0.00001  -0.00272  -0.00271   2.46455
   R11        2.28474   0.00607   0.00000   0.00427   0.00428   2.28902
   R12        1.81072  -0.00005   0.00000   0.00018   0.00018   1.81090
   R13        3.89306   0.00146  -0.00054  -0.05816  -0.05870   3.83436
   R14        2.04618   0.00033  -0.00001   0.00176   0.00474   2.05092
   R15        4.05601   0.00807  -0.00165   0.32711   0.32845   4.38446
   R16        2.05258  -0.00008   0.00000  -0.00074  -0.00074   2.05184
   R17        2.89171   0.00033   0.00000   0.00087   0.00042   2.89213
   R18        2.05297   0.00000   0.00000  -0.00073  -0.00073   2.05224
   R19        5.91330   0.00766  -0.00137   0.27670   0.27211   6.18541
   R20        1.90995   0.00004   0.00000   0.00064   0.00064   1.91059
   R21        2.79077   0.00090   0.00000   0.00196   0.00196   2.79273
   R22        1.90743   0.00023   0.00001   0.00057   0.00058   1.90801
   R23        2.28186   0.00175   0.00001   0.00211   0.00179   2.28365
   R24        4.23791   0.00199  -0.00093   0.01860   0.01841   4.25632
   R25        2.87303   0.00002  -0.00001  -0.00052  -0.00147   2.87156
   R26        2.06026  -0.00002   0.00000  -0.00070  -0.00070   2.05956
   R27        2.48122  -0.00068  -0.00003  -0.00222  -0.00225   2.47898
   R28        1.81071   0.00008   0.00000   0.00023   0.00023   1.81094
   R29        4.09295   0.00469  -0.00010   0.03902   0.03947   4.13243
    A1        1.92931   0.00115   0.00002   0.00516   0.00518   1.93448
    A2        1.91930  -0.00057   0.00002  -0.00515  -0.00513   1.91417
    A3        1.93276  -0.00035   0.00002   0.00222   0.00223   1.93499
    A4        1.91104  -0.00026  -0.00004  -0.00198  -0.00202   1.90903
    A5        1.89338  -0.00004  -0.00004   0.00193   0.00187   1.89525
    A6        1.87708   0.00005   0.00002  -0.00234  -0.00232   1.87476
    A7        1.93495   0.00159   0.00008  -0.00168  -0.00159   1.93336
    A8        1.89011   0.00271  -0.00009   0.01826   0.01821   1.90832
    A9        1.92138  -0.00211  -0.00004  -0.00978  -0.00978   1.91160
   A10        1.86817  -0.00268   0.00022  -0.00731  -0.00711   1.86106
   A11        1.91198   0.00113  -0.00009   0.01849   0.01838   1.93036
   A12        1.93667  -0.00062  -0.00007  -0.01814  -0.01813   1.91854
   A13        1.90176   0.00182  -0.00009   0.01721   0.01707   1.91883
   A14        1.90818  -0.00089   0.00007  -0.00167  -0.00164   1.90654
   A15        1.84187   0.00037  -0.00003   0.01050   0.01038   1.85225
   A16        2.08142  -0.00320  -0.00015   0.00481   0.00414   2.08556
   A17        2.09560   0.00890   0.00020   0.00872   0.00840   2.10400
   A18        2.10054  -0.00532  -0.00009  -0.00753  -0.00816   2.09237
   A19        1.99776  -0.00057   0.00000  -0.00218  -0.00218   1.99558
   A20        2.02795   0.01465   0.00051   0.03276   0.03327   2.06122
   A21        1.91869   0.00013   0.00002  -0.01069  -0.00968   1.90901
   A22        1.91569   0.00038  -0.00001   0.00702   0.00536   1.92104
   A23        1.90012   0.00021  -0.00006   0.00758   0.00796   1.90808
   A24        1.90228  -0.00066  -0.00001   0.00232   0.00152   1.90380
   A25        1.88274  -0.00020   0.00004  -0.00506  -0.00459   1.87814
   A26        1.97055  -0.00097   0.00001  -0.06942  -0.06915   1.90140
   A27        1.94406   0.00012   0.00001  -0.00163  -0.00100   1.94306
   A28        1.57735  -0.00009   0.00029  -0.02699  -0.02875   1.54860
   A29        2.15721   0.00159  -0.00029   0.09305   0.09317   2.25037
   A30        1.90762   0.00026   0.00002   0.00245   0.00247   1.91010
   A31        1.87264  -0.00056   0.00006  -0.00356  -0.00350   1.86914
   A32        1.92075   0.00028   0.00006  -0.00110  -0.00103   1.91972
   A33        1.93595   0.00028  -0.00001  -0.00237  -0.00191   1.93405
   A34        1.92935   0.00030  -0.00006   0.00660   0.00648   1.93583
   A35        1.96089  -0.00103   0.00007  -0.01236  -0.01341   1.94748
   A36        1.89347   0.00059  -0.00002   0.00729   0.00799   1.90146
   A37        1.87931   0.00060  -0.00011   0.00374   0.00403   1.88334
   A38        1.93196  -0.00099   0.00014  -0.01415  -0.01428   1.91768
   A39        1.86829   0.00049   0.00000   0.00838   0.00881   1.87710
   A40        2.13336   0.00049  -0.00009   0.00037  -0.00034   2.13302
   A41        2.09370  -0.00075   0.00002  -0.00181  -0.00149   2.09221
   A42        2.05600   0.00026   0.00007   0.00155   0.00192   2.05792
   A43        1.98710   0.00010   0.00000   0.00225   0.00225   1.98935
   A44        1.61384   0.00478  -0.00031   0.06872   0.06516   1.67900
   A45        1.62645   0.00089   0.00006   0.02155   0.01974   1.64618
   A46        1.86691   0.00068   0.00016   0.08523   0.08489   1.95180
   A47        1.61779  -0.00081  -0.00015  -0.04912  -0.05112   1.56667
   A48        1.45083  -0.00061  -0.00008  -0.04692  -0.04611   1.40472
    D1        1.01448  -0.00075   0.00018  -0.01298  -0.01279   1.00169
    D2       -1.03014  -0.00003  -0.00007  -0.01410  -0.01419  -1.04433
    D3        3.13291   0.00031   0.00009   0.00262   0.00269   3.13560
    D4       -1.09769  -0.00080   0.00021  -0.01048  -0.01025  -1.10794
    D5        3.14088  -0.00007  -0.00005  -0.01160  -0.01165   3.12922
    D6        1.02074   0.00026   0.00011   0.00513   0.00523   1.02597
    D7        3.11336  -0.00027   0.00016  -0.00572  -0.00554   3.10782
    D8        1.06874   0.00045  -0.00009  -0.00684  -0.00694   1.06180
    D9       -1.05140   0.00079   0.00007   0.00988   0.00995  -1.04145
   D10        2.69547  -0.00119   0.00015  -0.02128  -0.02108   2.67438
   D11        0.69059  -0.00214   0.00020  -0.04227  -0.04208   0.64851
   D12       -1.52969   0.00135   0.00022  -0.00457  -0.00429  -1.53399
   D13        2.74861   0.00040   0.00027  -0.02556  -0.02529   2.72332
   D14        0.57152  -0.00034   0.00022  -0.02026  -0.02006   0.55146
   D15       -1.43336  -0.00129   0.00026  -0.04125  -0.04106  -1.47442
   D16       -1.43973  -0.00013   0.00040   0.02994   0.03025  -1.40948
   D17        1.58839   0.00338   0.00009   0.08957   0.08979   1.67818
   D18        2.75636  -0.00200   0.00023   0.02611   0.02627   2.78263
   D19       -0.49871   0.00152  -0.00007   0.08574   0.08582  -0.41290
   D20        0.67096  -0.00137   0.00025   0.01848   0.01857   0.68953
   D21       -2.58411   0.00215  -0.00005   0.07811   0.07811  -2.50600
   D22       -0.13569   0.00234  -0.00025   0.04713   0.04670  -0.08899
   D23        3.11971  -0.00213   0.00003  -0.01375  -0.01353   3.10617
   D24        0.21506  -0.00596   0.00086  -0.11824  -0.11726   0.09779
   D25       -3.04127  -0.00225   0.00055  -0.05712  -0.05668  -3.09794
   D26       -1.53438  -0.00439  -0.00368   0.08215   0.07950  -1.45488
   D27        2.87863  -0.00547  -0.00382  -0.00965  -0.01450   2.86413
   D28        0.84639   0.00021  -0.00009   0.00623   0.00600   0.85239
   D29       -1.25344  -0.00008   0.00006   0.00522   0.00546  -1.24797
   D30        2.96778  -0.00045   0.00003  -0.00244  -0.00246   2.96532
   D31       -1.25582   0.00022  -0.00010   0.01362   0.01366  -1.24217
   D32        2.92754  -0.00007   0.00004   0.01260   0.01312   2.94066
   D33        0.86557  -0.00044   0.00002   0.00495   0.00520   0.87077
   D34        2.95206   0.00081  -0.00015   0.01938   0.01897   2.97104
   D35        0.85224   0.00053  -0.00001   0.01836   0.01843   0.87068
   D36       -1.20972   0.00015  -0.00003   0.01071   0.01051  -1.19921
   D37        0.74167  -0.00096   0.00002  -0.07057  -0.07049   0.67118
   D38       -1.35816  -0.00124   0.00016  -0.07159  -0.07103  -1.42918
   D39        2.86306  -0.00162   0.00014  -0.07924  -0.07895   2.78411
   D40        1.96290   0.00115   0.00011   0.05988   0.06145   2.02435
   D41        0.02804   0.00207  -0.00001   0.08127   0.08065   0.10869
   D42       -2.00077   0.00146  -0.00014   0.07222   0.07214  -1.92863
   D43        0.57269  -0.00006   0.00038  -0.04651  -0.04553   0.52716
   D44        2.72067  -0.00075   0.00036  -0.05523  -0.05545   2.66522
   D45       -1.52580  -0.00035   0.00036  -0.05073  -0.05038  -1.57619
   D46        2.62499  -0.00042   0.00051  -0.05002  -0.04892   2.57607
   D47       -1.51022  -0.00111   0.00048  -0.05874  -0.05883  -1.56906
   D48        0.52649  -0.00071   0.00048  -0.05424  -0.05377   0.47273
   D49       -0.17207  -0.00024   0.00011  -0.01672  -0.01587  -0.18795
   D50        2.98669  -0.00035   0.00012  -0.02458  -0.02445   2.96224
   D51       -2.75918  -0.00158  -0.00007  -0.02079  -0.02143  -2.78061
   D52       -1.11697   0.00088  -0.00010   0.02856   0.03262  -1.08436
   D53        1.80522   0.00089  -0.00044   0.04714   0.04555   1.85077
   D54       -1.35319   0.00098  -0.00044   0.05481   0.05394  -1.29925
   D55       -0.32330   0.00075  -0.00033   0.04413   0.04319  -0.28011
   D56        2.80147   0.00084  -0.00033   0.05180   0.05158   2.85305
   D57       -2.40117   0.00133  -0.00043   0.05429   0.05313  -2.34804
   D58        0.72360   0.00143  -0.00043   0.06196   0.06152   0.78512
   D59        3.13540   0.00053  -0.00017   0.01826   0.01843  -3.12935
   D60        0.01023   0.00043  -0.00017   0.01075   0.01024   0.02047
   D61        2.41053   0.00275  -0.00011  -0.01772  -0.01512   2.39541
   D62        2.46492   0.00354  -0.00015   0.02801   0.02781   2.49272
   D63        0.77763  -0.00259   0.00019  -0.10279  -0.10048   0.67715
   D64        0.83202  -0.00179   0.00015  -0.05706  -0.05755   0.77447
         Item               Value     Threshold  Converged?
 Maximum Force            0.014651     0.000450     NO 
 RMS     Force            0.002374     0.000300     NO 
 Maximum Displacement     0.301173     0.001800     NO 
 RMS     Displacement     0.061906     0.001200     NO 
 Predicted change in Energy=-6.439810D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 22:19:48 2021, MaxMem=  4294967296 cpu:        63.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.731557   -1.038405   -1.372552
      2          6           0       -2.951021    0.279768   -0.628707
      3          1           0       -1.765886   -1.465656   -1.123943
      4          1           0       -2.784835   -0.867040   -2.443790
      5          1           0       -3.503596   -1.757974   -1.119932
      6          7           0       -1.875003    1.240512   -0.937952
      7          1           0       -2.216511    2.187050   -0.831852
      8          1           0       -1.611938    1.144419   -1.907759
      9          6           0       -2.892577    0.028912    0.865311
     10          1           0       -3.921948    0.692267   -0.897951
     11          8           0       -3.941753   -0.444645    1.478396
     12          1           0       -4.718670   -0.529048    0.923788
     13          8           0       -1.865320    0.211691    1.480593
     14          1           0        2.765721    0.790694    1.346470
     15          6           0        3.314403    0.660337    0.419199
     16          7           0        1.321919    1.596145   -0.718949
     17          1           0        3.951748    1.523592    0.253303
     18          1           0        1.718869    2.424420   -0.296337
     19          8           0        0.454270   -0.906134   -0.402812
     20          6           0        2.339859    0.525320   -0.753109
     21          1           0        3.956808   -0.211428    0.501247
     22          6           0        1.614655   -0.809756   -0.726203
     23          1           0        1.049909    1.843970   -1.659181
     24          8           0        2.285932   -1.880384   -1.078353
     25          1           0        2.900042    0.576262   -1.686608
     26          1           0        3.200375   -1.708765   -1.307910
     27         29           0       -0.290158    1.022438    0.491342
     28         17           0        0.797376    1.546528    2.314699
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529395   0.000000
     3  H    1.084836   2.167096   0.000000
     4  H    1.086165   2.153441   1.771607   0.000000
     5  H    1.085192   2.167725   1.762129   1.750137   0.000000
     6  N    2.473060   1.475289   2.714745   2.745382   3.417068
     7  H    3.310769   2.053899   3.691969   3.499829   4.159663
     8  H    2.510919   2.043707   2.729571   2.389348   3.552876
     9  C    2.484577   1.516059   2.731354   3.429940   2.739981
    10  H    2.153486   1.088737   3.058808   2.472667   2.495591
    11  O    3.153574   2.438485   3.542461   4.111012   2.944167
    12  H    3.079162   2.487772   3.713404   3.898017   2.676463
    13  O    3.233195   2.373295   3.099514   4.172523   3.650515
    14  H    6.399903   6.069885   5.632896   6.922632   7.202998
    15  C    6.530677   6.363842   5.719308   6.908712   7.396098
    16  N    4.878393   4.472025   4.367286   5.089969   5.890373
    17  H    7.339878   7.069177   6.597254   7.640091   8.260545
    18  H    5.740705   5.149551   5.287829   5.977342   6.741281
    19  O    3.332775   3.612948   2.400456   3.828697   4.111519
    20  C    5.343052   5.298035   4.578061   5.573110   6.284421
    21  H    6.994945   7.016849   6.079767   7.385988   7.789586
    22  C    4.399956   4.694887   3.466477   4.723230   5.220214
    23  H    4.763374   4.417697   4.378219   4.761349   5.830883
    24  O    5.096144   5.682791   4.073244   5.348268   5.790971
    25  H    5.866915   5.953318   5.124149   5.913905   6.839324
    26  H    5.970041   6.500404   4.975611   6.149916   6.706787
    27  Cu   3.698866   2.980983   3.313235   4.290517   4.544566
    28  Cl   5.721107   4.931409   5.240975   6.426567   6.419873
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011839   0.000000
     8  H    1.009437   1.615600   0.000000
     9  C    2.398997   2.827541   3.251817   0.000000
    10  H    2.119472   2.268758   2.561309   2.146797   0.000000
    11  O    3.598603   3.903784   4.406723   1.304185   2.634385
    12  H    3.831953   4.089042   4.524372   1.910329   2.333475
    13  O    2.628293   3.061500   3.523509   1.211296   3.180903
    14  H    5.192036   5.614048   5.466171   5.729587   7.054930
    15  C    5.395220   5.872563   5.469727   6.254944   7.355317
    16  N    3.224088   3.589206   3.197630   4.767397   5.324207
    17  H    5.954011   6.298028   5.980683   7.032312   8.000724
    18  H    3.837867   3.978735   3.915272   5.324784   5.931367
    19  O    3.212471   4.109128   3.277018   3.699166   4.685225
    20  C    4.279103   4.850572   4.163316   5.499463   6.265707
    21  H    6.179760   6.755717   6.217119   6.863264   8.052902
    22  C    4.052919   4.865166   3.952946   4.852981   5.739299
    23  H    3.072367   3.386986   2.763438   5.021025   5.159967
    24  O    5.203180   6.072625   5.003073   5.851513   6.722266
    25  H    4.878808   5.431791   4.552985   6.353449   6.868405
    26  H    5.881714   6.689294   5.626619   6.698245   7.527318
    27  Cu   2.145267   2.611130   2.741837   2.810611   3.902442
    28  Cl   4.220780   4.403926   4.878077   4.244954   5.772599
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958287   0.000000
    13  O    2.177695   3.000056   0.000000
    14  H    6.821560   7.611603   4.669023   0.000000
    15  C    7.415841   8.136309   5.306352   1.085300   0.000000
    16  N    6.058002   6.610881   4.112565   2.645614   2.478127
    17  H    8.226917   8.935270   6.088153   1.771670   1.085789
    18  H    6.589678   7.187044   4.571659   2.542396   2.483890
    19  O    4.803845   5.353631   3.190179   3.358872   3.363019
    20  C    6.736401   7.331201   4.771930   2.158707   1.530449
    21  H    7.962191   8.691568   5.919065   1.771253   1.085997
    22  C    5.988926   6.550747   4.245413   2.860484   2.522353
    23  H    6.324463   6.751256   4.584874   3.617643   3.293719
    24  O    6.883486   7.409395   5.306400   3.639316   3.123408
    25  H    7.607211   8.129001   5.733476   3.043614   2.147834
    26  H    7.769910   8.311648   6.093043   3.671778   2.934034
    27  Cu   4.057186   4.712308   2.029055   3.181721   3.623421
    28  Cl   5.208024   6.055528   3.093133   2.320159   3.273176
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.804735   0.000000
    18  H    1.011043   2.469685   0.000000
    19  O    2.667238   4.308876   3.564146   0.000000
    20  C    1.477849   2.146533   2.049598   2.393160   0.000000
    21  H    3.420357   1.752654   3.548549   3.683438   2.175024
    22  C    2.423656   3.444699   3.264282   1.208456   1.519563
    23  H    1.009674   3.490115   1.625353   3.081609   2.055182
    24  O    3.625569   4.016877   4.411853   2.181859   2.428189
    25  H    2.113528   2.401412   2.596865   3.134873   1.089871
    26  H    3.846805   3.667435   4.505702   3.000753   2.457524
    27  Cu   2.095885   4.278035   2.573360   2.252348   2.951741
    28  Cl   3.079063   3.768281   2.904713   3.676702   3.582397
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.711146   0.000000
    23  H    4.164393   2.869084   0.000000
    24  O    2.841193   1.311818   3.966853   0.000000
    25  H    2.554196   2.120293   2.242950   2.604268   0.000000
    26  H    2.467237   1.913402   4.167711   0.958309   2.335585
    27  Cu   4.422583   2.909925   2.663727   4.186473   3.888433
    28  Cl   4.044877   3.932824   3.992989   5.047011   4.623103
                   26         27         28
    26  H    0.000000
    27  Cu   4.783367   0.000000
    28  Cl   5.430896   2.186785   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.500959    2.133607    0.065640
      2          6           0       -2.676068    0.737315    0.664600
      3          1           0       -1.579486    2.196641   -0.503380
      4          1           0       -2.484777    2.873242    0.860896
      5          1           0       -3.329938    2.379709   -0.590003
      6          7           0       -1.525711    0.386442    1.519027
      7          1           0       -1.811412   -0.277948    2.226685
      8          1           0       -1.216888    1.209355    2.015419
      9          6           0       -2.715198   -0.286878   -0.452508
     10          1           0       -3.602597    0.699644    1.235104
     11          8           0       -3.824275   -0.475276   -1.112322
     12          1           0       -4.573635    0.016902   -0.773890
     13          8           0       -1.713409   -0.888328   -0.771750
     14          1           0        2.945553   -1.155873   -0.622537
     15          6           0        3.534485   -0.346505   -0.203064
     16          7           0        1.670704   -0.016885    1.396556
     17          1           0        4.233689   -0.748844    0.523694
     18          1           0        2.096078   -0.860927    1.755524
     19          8           0        0.629267    1.275611   -0.691271
     20          6           0        2.618606    0.664665    0.490460
     21          1           0        4.114545    0.122408   -0.992393
     22          6           0        1.809324    1.467049   -0.514683
     23          1           0        1.466668    0.573242    2.190005
     24          8           0        2.429115    2.400545   -1.196819
     25          1           0        3.230903    1.367427    1.055294
     26          1           0        3.363785    2.472639   -0.997949
     27         29           0       -0.038203   -0.612569    0.339422
     28         17           0        0.979631   -2.376820   -0.456481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7707294      0.3852030      0.3114651
 Leave Link  202 at Fri Jul 23 22:19:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1596.9156165850 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 22:19:48 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.25D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.29D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 22:19:49 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 22:19:49 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.002035    0.002363    0.001606 Ang=  -0.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04476111398    
 Leave Link  401 at Fri Jul 23 22:19:59 2021, MaxMem=  4294967296 cpu:       149.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.45871981133    
 DIIS: error= 7.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45871981133     IErMin= 1 ErrMin= 7.60D-03
 ErrMax= 7.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.434 Goal=   None    Shift=    0.000
 GapD=    0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.06D-03 MaxDP=8.49D-01              OVMax= 2.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.98D-03    CP:  9.89D-01
 E= -2747.46914857486     Delta-E=       -0.010428763531 Rises=F Damp=F
 DIIS: error= 3.35D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.46914857486     IErMin= 2 ErrMin= 3.35D-04
 ErrMax= 3.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-04 BMatP= 1.24D-01
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03
 Coeff-Com: -0.170D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.170D-01 0.102D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=7.09D-04 MaxDP=1.01D-01 DE=-1.04D-02 OVMax= 5.81D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.03D-04    CP:  9.91D-01  1.07D+00
 E= -2747.46947222856     Delta-E=       -0.000323653704 Rises=F Damp=F
 DIIS: error= 3.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46947222856     IErMin= 2 ErrMin= 3.35D-04
 ErrMax= 3.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 9.63D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03
 Coeff-Com: -0.134D-01 0.469D+00 0.544D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.134D-01 0.468D+00 0.546D+00
 Gap=     0.290 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=2.32D-02 DE=-3.24D-04 OVMax= 4.19D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.17D-04    CP:  9.92D-01  1.06D+00  7.82D-01
 E= -2747.46960730089     Delta-E=       -0.000135072331 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.46960730089     IErMin= 4 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 7.28D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.107D-02-0.745D-01 0.226D+00 0.850D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-02-0.744D-01 0.226D+00 0.850D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.80D-04 MaxDP=4.10D-02 DE=-1.35D-04 OVMax= 2.84D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-04    CP:  9.88D-01  1.06D+00  9.74D-01  5.50D-01
 E= -2747.46965336346     Delta-E=       -0.000046062563 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.46965336346     IErMin= 5 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 1.04D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.400D-03-0.687D-01 0.630D-01 0.407D+00 0.598D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.399D-03-0.686D-01 0.629D-01 0.406D+00 0.599D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.54D-02 DE=-4.61D-05 OVMax= 1.73D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.33D-05    CP:  9.89D-01  1.06D+00  9.67D-01  8.40D-01  7.94D-01
 E= -2747.46967102556     Delta-E=       -0.000017662102 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.46967102556     IErMin= 6 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.48D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.457D-03-0.831D-02-0.390D-01-0.671D-01 0.207D+00 0.907D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.457D-03-0.830D-02-0.389D-01-0.671D-01 0.207D+00 0.907D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=8.83D-05 MaxDP=1.40D-02 DE=-1.77D-05 OVMax= 2.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.43D-05    CP:  9.89D-01  1.07D+00  1.02D+00  7.81D-01  9.92D-01
                    CP:  1.84D+00
 E= -2747.46969297601     Delta-E=       -0.000021950451 Rises=F Damp=F
 DIIS: error= 9.42D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.46969297601     IErMin= 7 ErrMin= 9.42D-05
 ErrMax= 9.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-03 0.100D+00-0.124D+00-0.662D+00-0.725D+00 0.596D+00
 Coeff-Com:  0.181D+01
 Coeff:     -0.358D-03 0.100D+00-0.124D+00-0.662D+00-0.725D+00 0.596D+00
 Coeff:      0.181D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=4.54D-02 DE=-2.20D-05 OVMax= 7.54D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.88D-01  1.08D+00  1.07D+00  8.09D-01  1.40D+00
                    CP:  3.00D+00  2.94D+00
 E= -2747.46974435401     Delta-E=       -0.000051377998 Rises=F Damp=F
 DIIS: error= 6.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.46974435401     IErMin= 8 ErrMin= 6.68D-05
 ErrMax= 6.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-03 0.544D-01-0.298D-01-0.252D+00-0.491D+00-0.392D+00
 Coeff-Com:  0.806D+00 0.130D+01
 Coeff:     -0.526D-03 0.544D-01-0.298D-01-0.252D+00-0.491D+00-0.392D+00
 Coeff:      0.806D+00 0.130D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.65D-04 MaxDP=5.17D-02 DE=-5.14D-05 OVMax= 7.37D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.91D-05    CP:  9.86D-01  1.10D+00  1.12D+00  6.93D-01  1.85D+00
                    CP:  3.00D+00  3.00D+00  2.51D+00
 E= -2747.46977641263     Delta-E=       -0.000032058623 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.46977641263     IErMin= 9 ErrMin= 3.42D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 5.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-04-0.427D-01 0.614D-01 0.316D+00 0.260D+00-0.487D+00
 Coeff-Com: -0.890D+00 0.486D+00 0.130D+01
 Coeff:      0.334D-04-0.427D-01 0.614D-01 0.316D+00 0.260D+00-0.487D+00
 Coeff:     -0.890D+00 0.486D+00 0.130D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=4.18D-02 DE=-3.21D-05 OVMax= 5.96D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.84D-05    CP:  9.85D-01  1.11D+00  1.15D+00  6.29D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2747.46978887181     Delta-E=       -0.000012459177 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.46978887181     IErMin=10 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.218D-01 0.213D-01 0.126D+00 0.173D+00-0.795D-01
 Coeff-Com: -0.348D+00-0.162D+00 0.337D+00 0.954D+00
 Coeff:      0.110D-03-0.218D-01 0.213D-01 0.126D+00 0.173D+00-0.795D-01
 Coeff:     -0.348D+00-0.162D+00 0.337D+00 0.954D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.45D-05 MaxDP=1.21D-02 DE=-1.25D-05 OVMax= 1.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.90D-06    CP:  9.85D-01  1.12D+00  1.16D+00  5.74D-01  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  1.43D+00
 E= -2747.46979006932     Delta-E=       -0.000001197513 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.46979006932     IErMin=11 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04 0.318D-02-0.659D-02-0.347D-01 0.697D-02 0.422D-01
 Coeff-Com:  0.132D+00-0.178D+00-0.177D+00 0.310D+00 0.902D+00
 Coeff:      0.238D-04 0.318D-02-0.659D-02-0.347D-01 0.697D-02 0.422D-01
 Coeff:      0.132D+00-0.178D+00-0.177D+00 0.310D+00 0.902D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.60D-03 DE=-1.20D-06 OVMax= 4.72D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.11D-06    CP:  9.85D-01  1.12D+00  1.16D+00  5.32D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.54D+00
                    CP:  1.44D+00
 E= -2747.46979034397     Delta-E=       -0.000000274649 Rises=F Damp=F
 DIIS: error= 8.16D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.46979034397     IErMin=12 ErrMin= 8.16D-06
 ErrMax= 8.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.726D-02-0.842D-02-0.488D-01-0.394D-01 0.225D-01
 Coeff-Com:  0.160D+00-0.343D-01-0.153D+00-0.133D+00 0.397D+00 0.830D+00
 Coeff:     -0.220D-04 0.726D-02-0.842D-02-0.488D-01-0.394D-01 0.225D-01
 Coeff:      0.160D+00-0.343D-01-0.153D+00-0.133D+00 0.397D+00 0.830D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=9.77D-06 MaxDP=1.09D-03 DE=-2.75D-07 OVMax= 2.96D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.85D-01  1.12D+00  1.17D+00  5.18D-01  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.57D+00
                    CP:  1.50D+00  1.33D+00
 E= -2747.46979047808     Delta-E=       -0.000000134110 Rises=F Damp=F
 DIIS: error= 6.89D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.46979047808     IErMin=13 ErrMin= 6.89D-06
 ErrMax= 6.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 8.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04-0.715D-03 0.188D-02 0.102D-01-0.493D-02-0.158D-01
 Coeff-Com: -0.399D-01 0.673D-01 0.610D-01-0.139D+00-0.354D+00 0.798D-01
 Coeff-Com:  0.133D+01
 Coeff:     -0.122D-04-0.715D-03 0.188D-02 0.102D-01-0.493D-02-0.158D-01
 Coeff:     -0.399D-01 0.673D-01 0.610D-01-0.139D+00-0.354D+00 0.798D-01
 Coeff:      0.133D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.56D-06 MaxDP=1.50D-03 DE=-1.34D-07 OVMax= 3.89D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  9.85D-01  1.12D+00  1.17D+00  5.14D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.59D+00
                    CP:  1.33D+00  1.53D+00  2.54D+00
 E= -2747.46979062074     Delta-E=       -0.000000142659 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.46979062074     IErMin=14 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 4.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.779D-02 0.929D-02 0.548D-01 0.367D-01-0.173D-01
 Coeff-Com: -0.189D+00 0.650D-01 0.172D+00 0.848D-01-0.587D+00-0.907D+00
 Coeff-Com:  0.524D+00 0.176D+01
 Coeff:      0.194D-04-0.779D-02 0.929D-02 0.548D-01 0.367D-01-0.173D-01
 Coeff:     -0.189D+00 0.650D-01 0.172D+00 0.848D-01-0.587D+00-0.907D+00
 Coeff:      0.524D+00 0.176D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.17D-03 DE=-1.43D-07 OVMax= 7.39D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  9.85D-01  1.12D+00  1.18D+00  5.00D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.63D+00
                    CP:  9.52D-01  1.98D+00  3.00D+00  2.99D+00
 E= -2747.46979080410     Delta-E=       -0.000000183360 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.46979080410     IErMin=15 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 3.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.171D-02 0.140D-02 0.107D-01 0.664D-02 0.179D-01
 Coeff-Com: -0.437D-01-0.704D-02 0.803D-02 0.897D-01-0.634D-02-0.320D+00
 Coeff-Com: -0.542D+00 0.606D+00 0.118D+01
 Coeff:      0.109D-04-0.171D-02 0.140D-02 0.107D-01 0.664D-02 0.179D-01
 Coeff:     -0.437D-01-0.704D-02 0.803D-02 0.897D-01-0.634D-02-0.320D+00
 Coeff:     -0.542D+00 0.606D+00 0.118D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.56D-06 MaxDP=1.32D-03 DE=-1.83D-07 OVMax= 4.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  9.85D-01  1.12D+00  1.18D+00  4.97D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.65D+00
                    CP:  7.37D-01  2.16D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2747.46979086372     Delta-E=       -0.000000059621 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.46979086372     IErMin=16 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-05 0.242D-02-0.342D-02-0.172D-01-0.151D-01 0.228D-01
 Coeff-Com:  0.500D-01-0.252D-01-0.687D-01 0.368D-02 0.243D+00 0.254D+00
 Coeff-Com: -0.463D+00-0.474D+00 0.479D+00 0.101D+01
 Coeff:     -0.335D-05 0.242D-02-0.342D-02-0.172D-01-0.151D-01 0.228D-01
 Coeff:      0.500D-01-0.252D-01-0.687D-01 0.368D-02 0.243D+00 0.254D+00
 Coeff:     -0.463D+00-0.474D+00 0.479D+00 0.101D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=5.14D-04 DE=-5.96D-08 OVMax= 2.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.98D-07    CP:  9.85D-01  1.12D+00  1.19D+00  5.00D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.67D+00
                    CP:  6.41D-01  2.15D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.55D+00
 E= -2747.46979087576     Delta-E=       -0.000000012042 Rises=F Damp=F
 DIIS: error= 4.29D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.46979087576     IErMin=17 ErrMin= 4.29D-07
 ErrMax= 4.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 4.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.371D-03-0.495D-03-0.217D-02-0.325D-02 0.224D-02
 Coeff-Com:  0.520D-02 0.127D-02-0.617D-02-0.105D-01 0.244D-01 0.836D-01
 Coeff-Com:  0.346D-01-0.145D+00-0.174D+00 0.855D-01 0.110D+01
 Coeff:     -0.149D-05 0.371D-03-0.495D-03-0.217D-02-0.325D-02 0.224D-02
 Coeff:      0.520D-02 0.127D-02-0.617D-02-0.105D-01 0.244D-01 0.836D-01
 Coeff:      0.346D-01-0.145D+00-0.174D+00 0.855D-01 0.110D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.28D-04 DE=-1.20D-08 OVMax= 5.12D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  9.85D-01  1.12D+00  1.19D+00  5.02D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.67D+00
                    CP:  6.48D-01  2.10D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.70D+00  1.76D+00
 E= -2747.46979087725     Delta-E=       -0.000000001488 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.46979087725     IErMin=18 ErrMin= 2.64D-07
 ErrMax= 2.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 8.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-06-0.397D-03 0.511D-03 0.295D-02 0.166D-02-0.835D-03
 Coeff-Com: -0.106D-01 0.503D-02 0.979D-02-0.879D-03-0.437D-01-0.424D-01
 Coeff-Com:  0.854D-01 0.943D-01-0.106D+00-0.218D+00 0.662D-01 0.116D+01
 Coeff:      0.720D-06-0.397D-03 0.511D-03 0.295D-02 0.166D-02-0.835D-03
 Coeff:     -0.106D-01 0.503D-02 0.979D-02-0.879D-03-0.437D-01-0.424D-01
 Coeff:      0.854D-01 0.943D-01-0.106D+00-0.218D+00 0.662D-01 0.116D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=9.69D-07 MaxDP=1.39D-04 DE=-1.49D-09 OVMax= 2.79D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  9.85D-01  1.12D+00  1.19D+00  5.04D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.68D+00
                    CP:  6.77D-01  2.08D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.72D+00  2.20D+00  1.56D+00
 E= -2747.46979087784     Delta-E=       -0.000000000589 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.46979087784     IErMin=19 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-06-0.622D-04 0.804D-04 0.317D-03 0.612D-03-0.341D-06
 Coeff-Com: -0.713D-03-0.595D-03 0.371D-03 0.192D-02-0.569D-02-0.211D-01
 Coeff-Com: -0.101D-01 0.389D-01 0.485D-01-0.255D-01-0.301D+00 0.479D-01
 Coeff-Com:  0.123D+01
 Coeff:      0.397D-06-0.622D-04 0.804D-04 0.317D-03 0.612D-03-0.341D-06
 Coeff:     -0.713D-03-0.595D-03 0.371D-03 0.192D-02-0.569D-02-0.211D-01
 Coeff:     -0.101D-01 0.389D-01 0.485D-01-0.255D-01-0.301D+00 0.479D-01
 Coeff:      0.123D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=5.89D-05 DE=-5.89D-10 OVMax= 2.17D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.95D-08    CP:  9.85D-01  1.12D+00  1.19D+00  5.04D-01  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.68D+00
                    CP:  6.98D-01  2.08D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.70D+00  2.37D+00  1.79D+00  1.54D+00
 E= -2747.46979087822     Delta-E=       -0.000000000378 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46979087822     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-06 0.243D-03-0.295D-03-0.182D-02-0.665D-03-0.562D-03
 Coeff-Com:  0.747D-02-0.378D-02-0.572D-02 0.500D-03 0.309D-01 0.331D-01
 Coeff-Com: -0.563D-01-0.747D-01 0.631D-01 0.162D+00 0.141D-01-0.845D+00
 Coeff-Com: -0.281D+00 0.196D+01
 Coeff:     -0.436D-06 0.243D-03-0.295D-03-0.182D-02-0.665D-03-0.562D-03
 Coeff:      0.747D-02-0.378D-02-0.572D-02 0.500D-03 0.309D-01 0.331D-01
 Coeff:     -0.563D-01-0.747D-01 0.631D-01 0.162D+00 0.141D-01-0.845D+00
 Coeff:     -0.281D+00 0.196D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.16D-07 MaxDP=7.20D-05 DE=-3.78D-10 OVMax= 3.48D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.46979087844     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46979087844     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 9.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-04 0.322D-04 0.364D-03 0.507D-04-0.588D-03-0.114D-02
 Coeff-Com:  0.974D-03 0.161D-02-0.113D-02-0.837D-03 0.128D-01 0.209D-01
 Coeff-Com: -0.247D-01-0.539D-01-0.311D-02 0.266D+00 0.498D-01-0.112D+01
 Coeff-Com: -0.188D+00 0.204D+01
 Coeff:     -0.382D-04 0.322D-04 0.364D-03 0.507D-04-0.588D-03-0.114D-02
 Coeff:      0.974D-03 0.161D-02-0.113D-02-0.837D-03 0.128D-01 0.209D-01
 Coeff:     -0.247D-01-0.539D-01-0.311D-02 0.266D+00 0.498D-01-0.112D+01
 Coeff:     -0.188D+00 0.204D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.66D-07 MaxDP=1.13D-04 DE=-2.23D-10 OVMax= 4.68D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.49D-07    CP:  1.00D+00
 E= -2747.46979087884     Delta-E=       -0.000000000396 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46979087884     IErMin=20 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 4.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04 0.107D-03-0.222D-03 0.680D-04-0.773D-03 0.129D-02
 Coeff-Com:  0.741D-03-0.209D-02-0.744D-02-0.155D-02 0.241D-01 0.849D-02
 Coeff-Com: -0.373D-01-0.480D-01 0.825D-01 0.303D+00-0.212D+00-0.759D+00
 Coeff-Com:  0.542D+00 0.111D+01
 Coeff:      0.155D-04 0.107D-03-0.222D-03 0.680D-04-0.773D-03 0.129D-02
 Coeff:      0.741D-03-0.209D-02-0.744D-02-0.155D-02 0.241D-01 0.849D-02
 Coeff:     -0.373D-01-0.480D-01 0.825D-01 0.303D+00-0.212D+00-0.759D+00
 Coeff:      0.542D+00 0.111D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=5.21D-05 DE=-3.96D-10 OVMax= 1.96D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.00D+00  1.47D+00
 E= -2747.46979087890     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46979087890     IErMin=20 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.753D-05-0.312D-04 0.124D-04-0.701D-04 0.296D-03 0.121D-03
 Coeff-Com: -0.687D-03-0.288D-02-0.251D-02 0.613D-02 0.668D-02-0.612D-02
 Coeff-Com: -0.158D-01-0.653D-02 0.997D-01 0.890D-01-0.235D+00-0.121D+00
 Coeff-Com:  0.364D+00 0.824D+00
 Coeff:     -0.753D-05-0.312D-04 0.124D-04-0.701D-04 0.296D-03 0.121D-03
 Coeff:     -0.687D-03-0.288D-02-0.251D-02 0.613D-02 0.668D-02-0.612D-02
 Coeff:     -0.158D-01-0.653D-02 0.997D-01 0.890D-01-0.235D+00-0.121D+00
 Coeff:      0.364D+00 0.824D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=9.13D-08 MaxDP=1.96D-05 DE=-6.37D-11 OVMax= 3.66D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.75D-08    CP:  1.00D+00  1.57D+00  1.31D+00
 E= -2747.46979087886     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46979087890     IErMin=20 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-04-0.721D-04 0.871D-04-0.120D-03 0.493D-05 0.167D-03
 Coeff-Com:  0.217D-03-0.511D-03-0.206D-02 0.691D-03 0.406D-02 0.348D-02
 Coeff-Com: -0.158D-01-0.218D-01 0.599D-01 0.628D-01-0.123D+00-0.103D+00
 Coeff-Com:  0.234D+00 0.900D+00
 Coeff:      0.524D-04-0.721D-04 0.871D-04-0.120D-03 0.493D-05 0.167D-03
 Coeff:      0.217D-03-0.511D-03-0.206D-02 0.691D-03 0.406D-02 0.348D-02
 Coeff:     -0.158D-01-0.218D-01 0.599D-01 0.628D-01-0.123D+00-0.103D+00
 Coeff:      0.234D+00 0.900D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=6.97D-06 DE= 3.55D-11 OVMax= 9.45D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00  1.59D+00  1.38D+00  1.46D+00
 E= -2747.46979087890     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46979087890     IErMin=20 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 5.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-04 0.636D-04-0.624D-04-0.216D-04 0.166D-03 0.738D-03
 Coeff-Com:  0.703D-03-0.153D-02-0.185D-02 0.151D-02 0.421D-02 0.108D-02
 Coeff-Com: -0.281D-01-0.214D-01 0.647D-01 0.273D-01-0.932D-01-0.203D+00
 Coeff-Com: -0.237D-02 0.125D+01
 Coeff:     -0.461D-04 0.636D-04-0.624D-04-0.216D-04 0.166D-03 0.738D-03
 Coeff:      0.703D-03-0.153D-02-0.185D-02 0.151D-02 0.421D-02 0.108D-02
 Coeff:     -0.281D-01-0.214D-01 0.647D-01 0.273D-01-0.932D-01-0.203D+00
 Coeff:     -0.237D-02 0.125D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=8.87D-07 DE=-3.18D-11 OVMax= 4.93D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.39D-09    CP:  1.00D+00  1.60D+00  1.38D+00  1.58D+00  1.42D+00
 E= -2747.46979087885     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.02D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.46979087890     IErMin=20 ErrMin= 1.02D-08
 ErrMax= 1.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04-0.346D-06-0.241D-04 0.210D-04 0.538D-03 0.963D-03
 Coeff-Com: -0.111D-03-0.217D-02-0.979D-03 0.208D-02 0.989D-02-0.132D-01
 Coeff-Com: -0.433D-01 0.230D-01 0.660D-01-0.171D-01-0.188D+00-0.357D+00
 Coeff-Com:  0.446D+00 0.107D+01
 Coeff:     -0.139D-04-0.346D-06-0.241D-04 0.210D-04 0.538D-03 0.963D-03
 Coeff:     -0.111D-03-0.217D-02-0.979D-03 0.208D-02 0.989D-02-0.132D-01
 Coeff:     -0.433D-01 0.230D-01 0.660D-01-0.171D-01-0.188D+00-0.357D+00
 Coeff:      0.446D+00 0.107D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.69D-06 DE= 4.82D-11 OVMax= 5.22D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.89D-09    CP:  1.00D+00  1.60D+00  1.36D+00  1.70D+00  1.90D+00
                    CP:  1.81D+00
 E= -2747.46979087890     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 8.39D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46979087890     IErMin=20 ErrMin= 8.39D-09
 ErrMax= 8.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.651D-04-0.422D-04-0.176D-03-0.388D-03-0.320D-03 0.110D-02
 Coeff-Com:  0.916D-03-0.115D-02-0.269D-02 0.901D-03 0.181D-01 0.113D-01
 Coeff-Com: -0.434D-01-0.142D-01 0.694D-01 0.112D+00-0.119D+00-0.813D+00
 Coeff-Com:  0.146D+00 0.164D+01
 Coeff:      0.651D-04-0.422D-04-0.176D-03-0.388D-03-0.320D-03 0.110D-02
 Coeff:      0.916D-03-0.115D-02-0.269D-02 0.901D-03 0.181D-01 0.113D-01
 Coeff:     -0.434D-01-0.142D-01 0.694D-01 0.112D+00-0.119D+00-0.813D+00
 Coeff:      0.146D+00 0.164D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.03D-06 DE=-5.37D-11 OVMax= 7.96D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.00D+00  1.61D+00  1.36D+00  1.82D+00  2.45D+00
                    CP:  2.82D+00  2.21D+00
 E= -2747.46979087884     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 5.00D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46979087890     IErMin=20 ErrMin= 5.00D-09
 ErrMax= 5.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 8.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-04-0.360D-05-0.310D-03-0.479D-03 0.321D-03 0.102D-02
 Coeff-Com: -0.317D-04-0.143D-02-0.271D-02 0.104D-01 0.139D-01-0.210D-01
 Coeff-Com: -0.179D-01 0.198D-01 0.764D-01 0.107D+00-0.268D+00-0.331D+00
 Coeff-Com:  0.135D+00 0.128D+01
 Coeff:      0.279D-04-0.360D-05-0.310D-03-0.479D-03 0.321D-03 0.102D-02
 Coeff:     -0.317D-04-0.143D-02-0.271D-02 0.104D-01 0.139D-01-0.210D-01
 Coeff:     -0.179D-01 0.198D-01 0.764D-01 0.107D+00-0.268D+00-0.331D+00
 Coeff:      0.135D+00 0.128D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.35D-06 DE= 5.82D-11 OVMax= 4.93D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.00D+00  1.61D+00  1.36D+00  1.97D+00  2.84D+00
                    CP:  3.00D+00  2.87D+00  1.21D+00
 E= -2747.46979087888     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 3.04D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46979087890     IErMin=20 ErrMin= 3.04D-09
 ErrMax= 3.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 3.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.95D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.98D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.87D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.10D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.101D-03-0.392D-04-0.173D-02 0.178D-03 0.288D-02 0.469D-03
 Coeff-Com: -0.130D-02-0.759D-02 0.317D-02 0.817D-01 0.157D+00-0.170D+00
 Coeff-Com: -0.534D+00 0.273D+00 0.120D+01
 Coeff:      0.101D-03-0.392D-04-0.173D-02 0.178D-03 0.288D-02 0.469D-03
 Coeff:     -0.130D-02-0.759D-02 0.317D-02 0.817D-01 0.157D+00-0.170D+00
 Coeff:     -0.534D+00 0.273D+00 0.120D+01
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.48D-09 MaxDP=7.86D-07 DE=-4.00D-11 OVMax= 3.41D-07

 SCF Done:  E(UBHandHLYP) =  -2747.46979088     A.U. after   29 cycles
            NFock= 29  Conv=0.75D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739277005081D+03 PE=-9.701892334540D+03 EE= 2.618229921995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Jul 23 22:24:10 2021, MaxMem=  4294967296 cpu:      3998.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13747425D+03


 **** Warning!!: The largest beta MO coefficient is  0.13852062D+03

 Leave Link  801 at Fri Jul 23 22:24:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 22:24:11 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 22:24:11 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 22:28:40 2021, MaxMem=  4294967296 cpu:      4270.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 4.24D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-01 1.68D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.83D-03 5.68D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.03D-05 5.20D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-07 4.38D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-09 4.41D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-11 2.83D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-13 2.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.08D-15 3.74D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.44D-15 8.04D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-15 4.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 22:46:47 2021, MaxMem=  4294967296 cpu:     17374.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 22:46:48 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 22:46:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 22:50:38 2021, MaxMem=  4294967296 cpu:      3658.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.42021893D-01 3.13980207D+00 3.27692222D+00
 Polarizability= 1.47447754D+02-5.38273911D+00 1.19859523D+02
                -5.85038163D-01 3.40463303D+00 1.01162503D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000645623   -0.000111745   -0.000059623
      2        6           0.000339181    0.000556770   -0.000410747
      3        1          -0.000168194    0.000098486   -0.000160785
      4        1          -0.000094957    0.000005021    0.000004288
      5        1          -0.000033048   -0.000008967   -0.000018058
      6        7          -0.000307209    0.000466293    0.000302976
      7        1          -0.000046360   -0.000016333   -0.000266980
      8        1           0.000557513   -0.000437594    0.000235772
      9        6           0.000416206   -0.002188631   -0.000870719
     10        1          -0.000013174    0.000407524    0.000538766
     11        8           0.000028268   -0.000095891    0.000184726
     12        1           0.000058944   -0.000172743   -0.000065568
     13        8          -0.000434296    0.002331818    0.000342365
     14        1           0.004209202   -0.001862532   -0.002629800
     15        6           0.002626611   -0.001461275   -0.001170179
     16        7          -0.000463917   -0.000584664   -0.000534315
     17        1          -0.000047018    0.000195715    0.000571747
     18        1          -0.000247654   -0.000184477    0.000713140
     19        8          -0.000170237    0.000229334   -0.001291332
     20        6           0.000648437    0.000059544   -0.000049431
     21        1           0.000085529    0.000037632   -0.000741827
     22        6           0.000268285    0.000006930    0.000235591
     23        1           0.000545635    0.000583744   -0.000012056
     24        8           0.000126205   -0.000126000    0.000585782
     25        1          -0.000830212    0.000307852   -0.000472653
     26        1           0.000015527   -0.000026625    0.000148551
     27       29          -0.000201938   -0.002528073    0.000720582
     28       17          -0.006221706    0.004518887    0.004169788
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006221706 RMS     0.001303993
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 22:50:38 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004621045 RMS     0.000634316
 Search for a local minimum.
 Step number  12 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63432D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.74D-03 DEPred=-6.44D-03 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 6.00D-01 DXNew= 2.5227D+00 1.8000D+00
 Trust test= 1.05D+00 RLast= 6.00D-01 DXMaxT set to 1.80D+00
 ITU=  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00135   0.00193   0.00264   0.00321   0.00384
     Eigenvalues ---    0.00501   0.00633   0.01147   0.01206   0.01220
     Eigenvalues ---    0.01350   0.02481   0.02944   0.03440   0.03534
     Eigenvalues ---    0.03847   0.04469   0.04556   0.04600   0.04668
     Eigenvalues ---    0.04911   0.04920   0.04989   0.05296   0.05701
     Eigenvalues ---    0.05742   0.06230   0.06331   0.07241   0.08437
     Eigenvalues ---    0.08828   0.09971   0.10658   0.11488   0.12712
     Eigenvalues ---    0.13314   0.13733   0.15352   0.16283   0.16559
     Eigenvalues ---    0.16609   0.16902   0.17126   0.17619   0.19018
     Eigenvalues ---    0.20704   0.21213   0.22703   0.23090   0.23943
     Eigenvalues ---    0.26229   0.27295   0.28438   0.30122   0.30940
     Eigenvalues ---    0.31286   0.32786   0.34388   0.35226   0.36006
     Eigenvalues ---    0.36082   0.36412   0.36530   0.36750   0.36995
     Eigenvalues ---    0.40283   0.46380   0.47068   0.47605   0.47813
     Eigenvalues ---    0.48643   0.51620   0.53189   0.56374   0.56421
     Eigenvalues ---    0.88262   0.90057   1.66318
 RFO step:  Lambda=-3.52084113D-03 EMin= 1.34766311D-03
 Quintic linear search produced a step of  1.14155.
 Iteration  1 RMS(Cart)=  0.10332975 RMS(Int)=  0.02429514
 Iteration  2 RMS(Cart)=  0.02767500 RMS(Int)=  0.00397490
 Iteration  3 RMS(Cart)=  0.00045643 RMS(Int)=  0.00396379
 Iteration  4 RMS(Cart)=  0.00000478 RMS(Int)=  0.00396379
 Iteration  5 RMS(Cart)=  0.00000007 RMS(Int)=  0.00396379
 ITry= 1 IFail=0 DXMaxC= 7.33D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89014  -0.00001   0.00224  -0.00143   0.00081   2.89095
    R2        2.05004  -0.00023  -0.00252   0.00258   0.00006   2.05011
    R3        2.05255   0.00000  -0.00021  -0.00017  -0.00037   2.05218
    R4        2.05071   0.00003   0.00058  -0.00068  -0.00010   2.05062
    R5        2.78789   0.00010  -0.01421   0.00903  -0.00519   2.78270
    R6        2.86494   0.00001  -0.00378   0.00487   0.00109   2.86602
    R7        2.05741   0.00003   0.00134  -0.00038   0.00096   2.05837
    R8        1.91210  -0.00003  -0.00324   0.00174  -0.00150   1.91060
    R9        1.90756  -0.00004  -0.00047  -0.00053  -0.00099   1.90657
   R10        2.46455   0.00008  -0.00309   0.00229  -0.00080   2.46375
   R11        2.28902   0.00045   0.00488  -0.00318   0.00170   2.29072
   R12        1.81090   0.00001   0.00020  -0.00009   0.00011   1.81101
   R13        3.83436  -0.00019  -0.06701   0.01024  -0.05676   3.77759
   R14        2.05092  -0.00076   0.00541  -0.00753   0.01319   2.06411
   R15        4.38446   0.00462   0.37494   0.14180   0.53267   4.91714
   R16        2.05184   0.00004  -0.00084  -0.00009  -0.00094   2.05091
   R17        2.89213   0.00021   0.00048  -0.00073  -0.00039   2.89174
   R18        2.05224  -0.00004  -0.00083  -0.00020  -0.00104   2.05120
   R19        6.18541   0.00343   0.31063   0.07349   0.36680   6.55220
   R20        1.91059   0.00005   0.00073   0.00017   0.00090   1.91150
   R21        2.79273  -0.00002   0.00224  -0.00485  -0.00261   2.79012
   R22        1.90801   0.00001   0.00066  -0.00112  -0.00046   1.90755
   R23        2.28365   0.00037   0.00205  -0.00132  -0.00010   2.28355
   R24        4.25632   0.00026   0.02102  -0.00347   0.01985   4.27617
   R25        2.87156   0.00017  -0.00167   0.00261  -0.00203   2.86953
   R26        2.05956  -0.00001  -0.00080   0.00024  -0.00056   2.05900
   R27        2.47898   0.00000  -0.00256   0.00175  -0.00081   2.47817
   R28        1.81094  -0.00003   0.00026  -0.00022   0.00004   1.81098
   R29        4.13243   0.00071   0.04506  -0.03166   0.01448   4.14691
    A1        1.93448   0.00010   0.00591  -0.00671  -0.00082   1.93367
    A2        1.91417  -0.00006  -0.00586   0.00486  -0.00099   1.91317
    A3        1.93499   0.00000   0.00255   0.00225   0.00478   1.93977
    A4        1.90903  -0.00002  -0.00230   0.00170  -0.00059   1.90843
    A5        1.89525   0.00000   0.00213  -0.00233  -0.00023   1.89502
    A6        1.87476  -0.00002  -0.00265   0.00041  -0.00224   1.87253
    A7        1.93336   0.00037  -0.00182   0.00688   0.00493   1.93830
    A8        1.90832   0.00036   0.02078  -0.00846   0.01227   1.92059
    A9        1.91160  -0.00034  -0.01116   0.00842  -0.00265   1.90895
   A10        1.86106  -0.00043  -0.00812   0.01697   0.00871   1.86977
   A11        1.93036   0.00017   0.02098  -0.02052   0.00045   1.93081
   A12        1.91854  -0.00013  -0.02070  -0.00328  -0.02386   1.89468
   A13        1.91883   0.00008   0.01949  -0.01465   0.00476   1.92359
   A14        1.90654   0.00021  -0.00187   0.00591   0.00396   1.91050
   A15        1.85225   0.00007   0.01184  -0.00364   0.00804   1.86029
   A16        2.08556  -0.00001   0.00473  -0.00912  -0.00520   2.08036
   A17        2.10400   0.00039   0.00959   0.00409   0.01288   2.11688
   A18        2.09237  -0.00034  -0.00932   0.00358  -0.00655   2.08583
   A19        1.99558  -0.00004  -0.00249   0.00318   0.00069   1.99628
   A20        2.06122   0.00039   0.03798  -0.02249   0.01549   2.07671
   A21        1.90901  -0.00005  -0.01105  -0.00845  -0.01597   1.89304
   A22        1.92104   0.00003   0.00611   0.00325   0.00126   1.92230
   A23        1.90808   0.00004   0.00908  -0.00495   0.00911   1.91718
   A24        1.90380   0.00005   0.00174   0.00782   0.00512   1.90892
   A25        1.87814  -0.00006  -0.00524   0.00441   0.00241   1.88055
   A26        1.90140  -0.00063  -0.07894  -0.08669  -0.16187   1.73953
   A27        1.94306  -0.00001  -0.00115  -0.00223  -0.00232   1.94074
   A28        1.54860  -0.00023  -0.03282  -0.01387  -0.05488   1.49371
   A29        2.25037   0.00082   0.10635   0.08482   0.19068   2.44105
   A30        1.91010   0.00005   0.00282   0.00067   0.00347   1.91357
   A31        1.86914  -0.00005  -0.00399   0.00753   0.00350   1.87265
   A32        1.91972   0.00007  -0.00118   0.00629   0.00510   1.92482
   A33        1.93405   0.00007  -0.00218   0.00372   0.00024   1.93428
   A34        1.93583  -0.00001   0.00740   0.00348   0.00992   1.94575
   A35        1.94748   0.00010  -0.01531  -0.00430  -0.02352   1.92396
   A36        1.90146   0.00006   0.00912  -0.00281   0.00941   1.91087
   A37        1.88334  -0.00014   0.00460   0.00188   0.00801   1.89135
   A38        1.91768  -0.00008  -0.01631   0.00792  -0.00942   1.90826
   A39        1.87710   0.00007   0.01005  -0.00620   0.00535   1.88245
   A40        2.13302   0.00004  -0.00039  -0.00101  -0.00391   2.12911
   A41        2.09221  -0.00013  -0.00170   0.00080   0.00030   2.09251
   A42        2.05792   0.00009   0.00219   0.00022   0.00362   2.06154
   A43        1.98935   0.00000   0.00257  -0.00090   0.00166   1.99101
   A44        1.67900   0.00085   0.07438  -0.06191   0.00218   1.68119
   A45        1.64618   0.00057   0.02253   0.00182   0.02408   1.67027
   A46        1.95180   0.00106   0.09691   0.06120   0.15349   2.10529
   A47        1.56667  -0.00068  -0.05835  -0.01808  -0.08925   1.47743
   A48        1.40472  -0.00045  -0.05264  -0.00931  -0.06226   1.34246
    D1        1.00169  -0.00016  -0.01460   0.00535  -0.00922   0.99247
    D2       -1.04433  -0.00008  -0.01620  -0.01430  -0.03054  -1.07488
    D3        3.13560   0.00007   0.00307  -0.01024  -0.00718   3.12842
    D4       -1.10794  -0.00016  -0.01170   0.00436  -0.00730  -1.11524
    D5        3.12922  -0.00008  -0.01330  -0.01529  -0.02863   3.10060
    D6        1.02597   0.00007   0.00597  -0.01123  -0.00526   1.02071
    D7        3.10782  -0.00009  -0.00632  -0.00058  -0.00685   3.10097
    D8        1.06180  -0.00001  -0.00792  -0.02023  -0.02818   1.03362
    D9       -1.04145   0.00014   0.01136  -0.01617  -0.00481  -1.04627
   D10        2.67438  -0.00033  -0.02406  -0.07415  -0.09816   2.57622
   D11        0.64851  -0.00057  -0.04804  -0.06487  -0.11295   0.53556
   D12       -1.53399   0.00006  -0.00490  -0.07039  -0.07520  -1.60919
   D13        2.72332  -0.00019  -0.02887  -0.06111  -0.08998   2.63334
   D14        0.55146  -0.00027  -0.02290  -0.07555  -0.09846   0.45300
   D15       -1.47442  -0.00051  -0.04687  -0.06627  -0.11324  -1.58766
   D16       -1.40948   0.00040   0.03453   0.10402   0.13845  -1.27103
   D17        1.67818   0.00120   0.10250   0.07313   0.17586   1.85404
   D18        2.78263   0.00000   0.02999   0.09066   0.12049   2.90312
   D19       -0.41290   0.00081   0.09796   0.05977   0.15790  -0.25500
   D20        0.68953   0.00013   0.02120   0.10706   0.12803   0.81756
   D21       -2.50600   0.00093   0.08917   0.07618   0.16543  -2.34056
   D22       -0.08899   0.00057   0.05331  -0.01428   0.03865  -0.05033
   D23        3.10617  -0.00025  -0.01545   0.01638   0.00132   3.10749
   D24        0.09779  -0.00135  -0.13386  -0.03567  -0.16943  -0.07164
   D25       -3.09794  -0.00053  -0.06470  -0.06707  -0.13187   3.05337
   D26       -1.45488  -0.00011   0.09075   0.09191   0.18211  -1.27278
   D27        2.86413  -0.00138  -0.01655   0.03744   0.02144   2.88557
   D28        0.85239   0.00006   0.00685   0.04778   0.05186   0.90424
   D29       -1.24797   0.00018   0.00623   0.04593   0.05091  -1.19706
   D30        2.96532   0.00000  -0.00281   0.05798   0.05268   3.01800
   D31       -1.24217   0.00008   0.01559   0.05130   0.06750  -1.17466
   D32        2.94066   0.00020   0.01498   0.04945   0.06656   3.00722
   D33        0.87077   0.00001   0.00594   0.06150   0.06832   0.93910
   D34        2.97104   0.00012   0.02166   0.04225   0.06269   3.03373
   D35        0.87068   0.00024   0.02104   0.04040   0.06175   0.93242
   D36       -1.19921   0.00006   0.01200   0.05246   0.06351  -1.13570
   D37        0.67118  -0.00067  -0.08047  -0.04504  -0.12307   0.54810
   D38       -1.42918  -0.00055  -0.08108  -0.04689  -0.12402  -1.55320
   D39        2.78411  -0.00074  -0.09012  -0.03484  -0.12225   2.66186
   D40        2.02435   0.00070   0.07014   0.06165   0.13947   2.16382
   D41        0.10869   0.00079   0.09207   0.06693   0.15401   0.26271
   D42       -1.92863   0.00070   0.08235   0.04990   0.13016  -1.79847
   D43        0.52716  -0.00048  -0.05198  -0.06246  -0.11214   0.41502
   D44        2.66522  -0.00046  -0.06330  -0.06438  -0.12984   2.53538
   D45       -1.57619  -0.00050  -0.05751  -0.06639  -0.12407  -1.70026
   D46        2.57607  -0.00046  -0.05584  -0.04923  -0.10276   2.47331
   D47       -1.56906  -0.00045  -0.06716  -0.05116  -0.12046  -1.68952
   D48        0.47273  -0.00048  -0.06138  -0.05316  -0.11469   0.35803
   D49       -0.18795  -0.00027  -0.01812  -0.00342  -0.01736  -0.20531
   D50        2.96224  -0.00035  -0.02791  -0.00644  -0.03399   2.92825
   D51       -2.78061  -0.00053  -0.02446   0.05950   0.04100  -2.73961
   D52       -1.08436   0.00062   0.03724   0.04543   0.09828  -0.98608
   D53        1.85077   0.00031   0.05200   0.00399   0.05005   1.90082
   D54       -1.29925   0.00038   0.06157   0.00697   0.06638  -1.23287
   D55       -0.28011   0.00036   0.04930   0.00112   0.04723  -0.23288
   D56        2.85305   0.00043   0.05888   0.00409   0.06356   2.91660
   D57       -2.34804   0.00048   0.06066  -0.00589   0.05113  -2.29691
   D58        0.78512   0.00056   0.07023  -0.00291   0.06746   0.85258
   D59       -3.12935   0.00016   0.02104  -0.01519   0.00771  -3.12165
   D60        0.02047   0.00009   0.01169  -0.01808  -0.00825   0.01222
   D61        2.39541   0.00031  -0.01726  -0.16151  -0.16524   2.23017
   D62        2.49272   0.00063   0.03174  -0.11346  -0.08332   2.40941
   D63        0.67715  -0.00099  -0.11471  -0.10335  -0.20663   0.47052
   D64        0.77447  -0.00068  -0.06570  -0.05531  -0.12471   0.64976
         Item               Value     Threshold  Converged?
 Maximum Force            0.004621     0.000450     NO 
 RMS     Force            0.000634     0.000300     NO 
 Maximum Displacement     0.733452     0.001800     NO 
 RMS     Displacement     0.118988     0.001200     NO 
 Predicted change in Energy=-3.162760D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 22:50:38 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.780289   -1.053979   -1.384874
      2          6           0       -2.942031    0.268446   -0.632943
      3          1           0       -1.803203   -1.486539   -1.197421
      4          1           0       -2.900101   -0.884316   -2.450795
      5          1           0       -3.538596   -1.769946   -1.085061
      6          7           0       -1.879368    1.219330   -1.000301
      7          1           0       -2.230931    2.166644   -0.965511
      8          1           0       -1.594083    1.052826   -1.953607
      9          6           0       -2.833958    0.033224    0.861436
     10          1           0       -3.923834    0.688469   -0.847642
     11          8           0       -3.816177   -0.554796    1.485354
     12          1           0       -4.570974   -0.758966    0.931258
     13          8           0       -1.846725    0.365722    1.481302
     14          1           0        2.792806    0.626812    1.367087
     15          6           0        3.326956    0.565497    0.416296
     16          7           0        1.365324    1.648609   -0.658570
     17          1           0        3.963930    1.439230    0.322941
     18          1           0        1.762971    2.402529   -0.113910
     19          8           0        0.389701   -0.822279   -0.442309
     20          6           0        2.332070    0.536084   -0.746020
     21          1           0        3.965756   -0.312037    0.408410
     22          6           0        1.559038   -0.770903   -0.742717
     23          1           0        1.168599    2.014404   -1.578595
     24          8           0        2.198527   -1.868005   -1.070073
     25          1           0        2.873271    0.601764   -1.689396
     26          1           0        3.124756   -1.733912   -1.276269
     27         29           0       -0.288756    1.126525    0.486327
     28         17           0        0.726434    1.934654    2.256051
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529826   0.000000
     3  H    1.084871   2.166918   0.000000
     4  H    1.085968   2.152952   1.771103   0.000000
     5  H    1.085139   2.171484   1.761969   1.748498   0.000000
     6  N    2.475377   1.472544   2.714109   2.751574   3.419941
     7  H    3.293945   2.054123   3.685442   3.458643   4.149822
     8  H    2.483781   2.043616   2.657804   2.388597   3.536036
     9  C    2.496157   1.516634   2.758809   3.437605   2.745322
    10  H    2.152310   1.089245   3.057790   2.468153   2.499716
    11  O    3.091999   2.434962   3.481019   4.054756   2.856690
    12  H    2.942458   2.481080   3.566679   3.774362   2.480611
    13  O    3.331975   2.383104   3.257041   4.258354   3.742957
    14  H    6.438769   6.084152   5.671530   7.019183   7.200288
    15  C    6.570035   6.363123   5.756168   7.007026   7.405686
    16  N    5.001761   4.523142   4.489886   5.274622   5.993067
    17  H    7.390346   7.069423   6.643151   7.759343   8.280652
    18  H    5.848420   5.192374   5.386692   6.165114   6.816107
    19  O    3.315260   3.510905   2.412522   3.854952   4.091787
    20  C    5.391906   5.282097   4.625499   5.683257   6.316442
    21  H    7.019649   7.009914   6.102380   7.459393   7.789176
    22  C    4.395709   4.620813   3.467500   4.776433   5.205878
    23  H    5.004619   4.565074   4.607982   5.071255   6.059915
    24  O    5.054735   5.583980   4.021887   5.373085   5.737981
    25  H    5.898895   5.919876   5.145139   6.009991   6.863110
    26  H    5.945054   6.420997   4.934794   6.196792   6.666193
    27  Cu   3.803121   3.004818   3.457840   4.414667   4.628204
    28  Cl   5.872425   4.957839   5.479972   6.576682   6.563351
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011044   0.000000
     8  H    1.008912   1.619414   0.000000
     9  C    2.405027   2.872778   3.240578   0.000000
    10  H    2.117773   2.250515   2.604545   2.130287   0.000000
    11  O    3.616246   3.990736   4.398705   1.303762   2.645783
    12  H    3.858668   4.199134   4.524038   1.910410   2.382928
    13  O    2.624512   3.062324   3.512056   1.212195   3.137280
    14  H    5.271130   5.748916   5.518451   5.680538   7.072630
    15  C    5.435076   5.946694   5.483663   6.199865   7.361156
    16  N    3.290758   3.646317   3.284840   4.749090   5.378923
    17  H    5.995286   6.369109   6.018596   6.962623   8.009416
    18  H    3.930939   4.090492   4.059064   5.262762   5.984657
    19  O    3.102933   4.009378   3.120167   3.581008   4.588381
    20  C    4.274071   4.850554   4.140044   5.433657   6.258585
    21  H    6.204436   6.813990   6.193044   6.823530   8.051355
    22  C    3.981207   4.800280   3.838544   4.745350   5.674739
    23  H    3.202603   3.457723   2.949183   5.089134   5.312746
    24  O    5.115245   5.992447   4.867831   5.715882   6.638399
    25  H    4.841881   5.387554   4.497835   6.277137   6.849577
    26  H    5.817134   6.632819   5.521969   6.572582   7.465539
    27  Cu   2.179156   2.638508   2.768138   2.795366   3.896814
    28  Cl   4.231515   4.379302   4.887089   4.270454   5.728079
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958346   0.000000
    13  O    2.173961   2.998167   0.000000
    14  H    6.714823   7.505704   4.648276   0.000000
    15  C    7.309055   8.024755   5.285937   1.092281   0.000000
    16  N    6.024895   6.600274   4.067200   2.680497   2.485250
    17  H    8.115258   8.834405   6.021456   1.766860   1.085293
    18  H    6.513855   7.155857   4.441080   2.531222   2.470193
    19  O    4.634311   5.147717   3.180130   3.338967   3.360148
    20  C    6.630987   7.220972   4.738387   2.164655   1.530243
    21  H    7.859849   8.564396   5.949403   1.782221   1.085447
    22  C    5.822709   6.354478   4.223435   2.815505   2.500962
    23  H    6.390349   6.850813   4.601445   3.638751   3.276802
    24  O    6.665688   7.145729   5.278552   3.537942   3.066689
    25  H    7.494357   8.008508   5.690993   3.057645   2.154318
    26  H    7.562634   8.065232   6.060386   3.559570   2.862332
    27  Cu   4.033311   4.700046   1.999016   3.243683   3.659649
    28  Cl   5.237046   6.088777   3.111741   2.602038   3.467276
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.785670   0.000000
    18  H    1.011520   2.441927   0.000000
    19  O    2.665314   4.298273   3.520385   0.000000
    20  C    1.476467   2.149725   2.051110   2.389600   0.000000
    21  H    3.427073   1.753353   3.534679   3.711097   2.172775
    22  C    2.428713   3.435669   3.241553   1.208401   1.518488
    23  H    1.009432   3.429365   1.627643   3.153506   2.057250
    24  O    3.637325   3.999368   4.397888   2.181624   2.429504
    25  H    2.105324   2.437291   2.637741   3.122699   1.089574
    26  H    3.862460   3.651097   4.507292   3.001181   2.462194
    27  Cu   2.078302   4.267296   2.489589   2.262854   2.955677
    28  Cl   2.997502   3.803122   2.628694   3.872366   3.680556
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.707018   0.000000
    23  H    4.145432   2.934122   0.000000
    24  O    2.780296   1.311389   4.048759   0.000000
    25  H    2.535615   2.123117   2.216695   2.634122   0.000000
    26  H    2.359481   1.914036   4.238847   0.958331   2.385225
    27  Cu   4.491816   2.919782   2.678827   4.192394   3.873959
    28  Cl   4.353689   4.123819   3.860878   5.262164   4.685302
                   26         27         28
    26  H    0.000000
    27  Cu   4.789666   0.000000
    28  Cl   5.629174   2.194449   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.22D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.603798    2.110223    0.210969
      2          6           0       -2.675966    0.658908    0.689347
      3          1           0       -1.679088    2.293145   -0.326055
      4          1           0       -2.662304    2.778845    1.064695
      5          1           0       -3.436299    2.348607   -0.442977
      6          7           0       -1.516356    0.321244    1.531769
      7          1           0       -1.781183   -0.353717    2.236401
      8          1           0       -1.207269    1.145675    2.024397
      9          6           0       -2.653298   -0.282071   -0.499863
     10          1           0       -3.605358    0.504402    1.235984
     11          8           0       -3.710649   -0.375922   -1.256828
     12          1           0       -4.456737    0.147722   -0.960894
     13          8           0       -1.667036   -0.933706   -0.768331
     14          1           0        2.977618   -0.884609   -0.945110
     15          6           0        3.543798   -0.125392   -0.400950
     16          7           0        1.736538   -0.121857    1.305000
     17          1           0        4.261216   -0.626176    0.241223
     18          1           0        2.177846   -1.019982    1.452624
     19          8           0        0.531258    1.354642   -0.558102
     20          6           0        2.600585    0.722012    0.455728
     21          1           0        4.099629    0.491393   -1.100110
     22          6           0        1.712092    1.577196   -0.430300
     23          1           0        1.613214    0.304542    2.211602
     24          8           0        2.262128    2.577783   -1.075301
     25          1           0        3.185053    1.390360    1.087298
     26          1           0        3.204639    2.667668   -0.927001
     27         29           0       -0.005350   -0.665025    0.309945
     28         17           0        1.003342   -2.485030   -0.386998
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7321795      0.3954973      0.3089984
 Leave Link  202 at Fri Jul 23 22:50:39 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1593.4988384712 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 22:50:39 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.13D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 22:50:41 2021, MaxMem=  4294967296 cpu:        27.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 22:50:41 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999719   -0.020330   -0.002664   -0.011886 Ang=  -2.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04334607807    
 Leave Link  401 at Fri Jul 23 22:50:44 2021, MaxMem=  4294967296 cpu:        43.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.42847981589    
 DIIS: error= 1.32D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42847981589     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 1.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-01 BMatP= 4.32D-01
 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.08D-02 MaxDP=1.25D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.03D-02    CP:  1.10D+00
 E= -2745.25132559859     Delta-E=        2.177154217302 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.47D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42847981589     IErMin= 1 ErrMin= 1.32D-02
 ErrMax= 6.47D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D+01 BMatP= 4.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.239D-01
 Coeff:      0.976D+00 0.239D-01
 Gap=    -0.080 Goal=   None    Shift=    0.000
 Gap=     0.435 Goal=   None    Shift=    0.000
 RMSDP=1.27D-01 MaxDP=2.09D+01 DE= 2.18D+00 OVMax= 4.05D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  9.96D-01  3.89D-02
 E= -2747.46743435869     Delta-E=       -2.216108760100 Rises=F Damp=F
 DIIS: error= 3.55D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46743435869     IErMin= 3 ErrMin= 3.55D-03
 ErrMax= 3.55D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.07D-02 BMatP= 4.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-02 0.379D-01 0.964D+00
 Coeff:     -0.142D-02 0.379D-01 0.964D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.74D-03 MaxDP=5.21D-01 DE=-2.22D+00 OVMax= 1.61D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  9.61D-01  7.35D-02  9.58D-01
 E= -2747.47264488728     Delta-E=       -0.005210528594 Rises=F Damp=F
 DIIS: error= 6.49D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47264488728     IErMin= 4 ErrMin= 6.49D-04
 ErrMax= 6.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-03 BMatP= 4.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.897D-02 0.333D-02 0.170D+00 0.836D+00
 Coeff:     -0.897D-02 0.333D-02 0.170D+00 0.836D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=5.16D-04 MaxDP=3.30D-02 DE=-5.21D-03 OVMax= 4.79D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.02D-04    CP:  9.61D-01  7.26D-02  9.61D-01  9.68D-01
 E= -2747.47295678914     Delta-E=       -0.000311901862 Rises=F Damp=F
 DIIS: error= 2.81D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47295678914     IErMin= 5 ErrMin= 2.81D-04
 ErrMax= 2.81D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-04 BMatP= 1.71D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-02-0.116D-02 0.277D-01 0.351D+00 0.626D+00
 Coeff:     -0.384D-02-0.116D-02 0.277D-01 0.351D+00 0.626D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.91D-02 DE=-3.12D-04 OVMax= 2.76D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  9.59D-01  7.27D-02  9.58D-01  9.92D-01  9.31D-01
 E= -2747.47308375933     Delta-E=       -0.000126970186 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47308375933     IErMin= 6 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-05 BMatP= 5.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02-0.765D-03 0.106D-01 0.294D-01 0.229D+00 0.733D+00
 Coeff:     -0.141D-02-0.765D-03 0.106D-01 0.294D-01 0.229D+00 0.733D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=3.56D-02 DE=-1.27D-04 OVMax= 2.44D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  9.61D-01  7.11D-02  9.66D-01  9.53D-01  9.52D-01
                    CP:  1.16D+00
 E= -2747.47312567494     Delta-E=       -0.000041915608 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47312567494     IErMin= 7 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-05 BMatP= 9.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-05-0.127D-03 0.224D-02-0.781D-01-0.652D-01 0.316D+00
 Coeff-Com:  0.825D+00
 Coeff:     -0.904D-05-0.127D-03 0.224D-02-0.781D-01-0.652D-01 0.316D+00
 Coeff:      0.825D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.58D-02 DE=-4.19D-05 OVMax= 2.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.63D-05    CP:  9.61D-01  7.06D-02  9.71D-01  9.36D-01  1.00D+00
                    CP:  1.39D+00  1.52D+00
 E= -2747.47315966498     Delta-E=       -0.000033990047 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47315966498     IErMin= 8 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-05 BMatP= 3.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-03 0.157D-03-0.250D-02-0.127D-01-0.571D-01-0.154D+00
 Coeff-Com:  0.778D-01 0.115D+01
 Coeff:      0.322D-03 0.157D-03-0.250D-02-0.127D-01-0.571D-01-0.154D+00
 Coeff:      0.778D-01 0.115D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.41D-02 DE=-3.40D-05 OVMax= 3.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.57D-05    CP:  9.61D-01  7.09D-02  9.77D-01  9.28D-01  1.07D+00
                    CP:  1.62D+00  2.02D+00  2.06D+00
 E= -2747.47319240932     Delta-E=       -0.000032744339 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47319240932     IErMin= 9 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-05 BMatP= 1.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03 0.897D-04-0.167D-02 0.483D-01 0.355D-01-0.252D+00
 Coeff-Com: -0.575D+00 0.206D-01 0.172D+01
 Coeff:      0.123D-03 0.897D-04-0.167D-02 0.483D-01 0.355D-01-0.252D+00
 Coeff:     -0.575D+00 0.206D-01 0.172D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=4.49D-02 DE=-3.27D-05 OVMax= 5.96D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.88D-05    CP:  9.60D-01  7.16D-02  9.87D-01  9.18D-01  1.19D+00
                    CP:  1.99D+00  2.94D+00  3.00D+00  2.80D+00
 E= -2747.47323931998     Delta-E=       -0.000046910660 Rises=F Damp=F
 DIIS: error= 7.73D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47323931998     IErMin=10 ErrMin= 7.73D-05
 ErrMax= 7.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-03-0.447D-04 0.305D-02 0.197D-01 0.490D-01 0.561D-01
 Coeff-Com: -0.266D+00-0.115D+01 0.671D+00 0.161D+01
 Coeff:     -0.163D-03-0.447D-04 0.305D-02 0.197D-01 0.490D-01 0.561D-01
 Coeff:     -0.266D+00-0.115D+01 0.671D+00 0.161D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=3.20D-04 MaxDP=5.88D-02 DE=-4.69D-05 OVMax= 7.83D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-04    CP:  9.60D-01  7.24D-02  1.00D+00  9.01D-01  1.33D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47327977203     Delta-E=       -0.000040452052 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47327977203     IErMin=11 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-06 BMatP= 6.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03-0.633D-04-0.605D-03-0.595D-02 0.134D-01 0.157D+00
 Coeff-Com:  0.144D+00-0.476D+00-0.543D+00 0.693D+00 0.102D+01
 Coeff:     -0.148D-03-0.633D-04-0.605D-03-0.595D-02 0.134D-01 0.157D+00
 Coeff:      0.144D+00-0.476D+00-0.543D+00 0.693D+00 0.102D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.89D-02 DE=-4.05D-05 OVMax= 3.66D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.47D-05    CP:  9.59D-01  7.33D-02  1.01D+00  9.06D-01  1.41D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00
 E= -2747.47328958605     Delta-E=       -0.000009814013 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47328958605     IErMin=12 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 2.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05-0.460D-05-0.357D-02-0.661D-02-0.741D-02 0.637D-01
 Coeff-Com:  0.173D+00 0.209D+00-0.531D+00-0.293D+00 0.408D+00 0.987D+00
 Coeff:     -0.261D-05-0.460D-05-0.357D-02-0.661D-02-0.741D-02 0.637D-01
 Coeff:      0.173D+00 0.209D+00-0.531D+00-0.293D+00 0.408D+00 0.987D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=9.10D-05 MaxDP=1.34D-02 DE=-9.81D-06 OVMax= 1.69D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.75D-05    CP:  9.59D-01  7.39D-02  1.01D+00  9.16D-01  1.44D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.56D+00
 E= -2747.47329213889     Delta-E=       -0.000002552843 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47329213889     IErMin=13 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-04 0.187D-04-0.234D-02-0.832D-03-0.510D-02-0.737D-02
 Coeff-Com:  0.461D-01 0.190D+00-0.930D-01-0.293D+00-0.124D+00 0.455D+00
 Coeff-Com:  0.834D+00
 Coeff:      0.524D-04 0.187D-04-0.234D-02-0.832D-03-0.510D-02-0.737D-02
 Coeff:      0.461D-01 0.190D+00-0.930D-01-0.293D+00-0.124D+00 0.455D+00
 Coeff:      0.834D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.85D-05 MaxDP=7.01D-03 DE=-2.55D-06 OVMax= 7.12D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.59D-06    CP:  9.59D-01  7.41D-02  1.01D+00  9.22D-01  1.46D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.78D+00  1.78D+00
 E= -2747.47329271386     Delta-E=       -0.000000574967 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47329271386     IErMin=13 ErrMin= 1.19D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 4.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.429D-05 0.354D-03 0.143D-02 0.205D-02-0.120D-01
 Coeff-Com: -0.329D-01-0.586D-01 0.116D+00 0.693D-01-0.103D+00-0.198D+00
 Coeff-Com:  0.732D-01 0.114D+01
 Coeff:      0.134D-04 0.429D-05 0.354D-03 0.143D-02 0.205D-02-0.120D-01
 Coeff:     -0.329D-01-0.586D-01 0.116D+00 0.693D-01-0.103D+00-0.198D+00
 Coeff:      0.732D-01 0.114D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.95D-03 DE=-5.75D-07 OVMax= 3.74D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  9.59D-01  7.42D-02  1.01D+00  9.27D-01  1.46D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.87D+00  2.26D+00  1.84D+00
 E= -2747.47329295160     Delta-E=       -0.000000237739 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47329295160     IErMin=15 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04-0.306D-05 0.118D-02-0.102D-03 0.565D-03-0.209D-02
 Coeff-Com: -0.201D-01-0.551D-01 0.468D-01 0.897D-01 0.358D-01-0.181D+00
 Coeff-Com: -0.308D+00 0.968D-01 0.130D+01
 Coeff:     -0.163D-04-0.306D-05 0.118D-02-0.102D-03 0.565D-03-0.209D-02
 Coeff:     -0.201D-01-0.551D-01 0.468D-01 0.897D-01 0.358D-01-0.181D+00
 Coeff:     -0.308D+00 0.968D-01 0.130D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=2.11D-03 DE=-2.38D-07 OVMax= 3.86D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.59D-01  7.42D-02  1.01D+00  9.29D-01  1.47D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.92D+00  2.60D+00  2.73D+00  1.77D+00
 E= -2747.47329315366     Delta-E=       -0.000000202066 Rises=F Damp=F
 DIIS: error= 8.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47329315366     IErMin=16 ErrMin= 8.65D-06
 ErrMax= 8.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-08 BMatP= 7.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04-0.400D-05 0.542D-04-0.106D-02-0.221D-02 0.235D-02
 Coeff-Com:  0.197D-01 0.699D-01-0.736D-01-0.874D-01 0.727D-01 0.148D+00
 Coeff-Com: -0.721D-01-0.894D+00 0.125D+00 0.169D+01
 Coeff:     -0.148D-04-0.400D-05 0.542D-04-0.106D-02-0.221D-02 0.235D-02
 Coeff:      0.197D-01 0.699D-01-0.736D-01-0.874D-01 0.727D-01 0.148D+00
 Coeff:     -0.721D-01-0.894D+00 0.125D+00 0.169D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=2.30D-03 DE=-2.02D-07 OVMax= 5.58D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  9.59D-01  7.43D-02  1.01D+00  9.31D-01  1.47D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.96D+00  2.81D+00  3.00D+00  2.73D+00
                    CP:  2.27D+00
 E= -2747.47329337146     Delta-E=       -0.000000217797 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47329337146     IErMin=17 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-08 BMatP= 4.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-05 0.251D-06-0.923D-03-0.120D-03-0.714D-03 0.110D-02
 Coeff-Com:  0.227D-01 0.751D-01-0.621D-01-0.117D+00 0.128D-02 0.216D+00
 Coeff-Com:  0.215D+00-0.428D+00-0.108D+01 0.696D+00 0.147D+01
 Coeff:      0.364D-05 0.251D-06-0.923D-03-0.120D-03-0.714D-03 0.110D-02
 Coeff:      0.227D-01 0.751D-01-0.621D-01-0.117D+00 0.128D-02 0.216D+00
 Coeff:      0.215D+00-0.428D+00-0.108D+01 0.696D+00 0.147D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.24D-03 DE=-2.18D-07 OVMax= 6.21D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.45D-06    CP:  9.58D-01  7.43D-02  1.01D+00  9.33D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  2.01D+00  2.79D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2747.47329350263     Delta-E=       -0.000000131171 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47329350263     IErMin=18 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-09 BMatP= 2.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-05 0.174D-05-0.323D-03 0.201D-04 0.366D-03 0.364D-03
 Coeff-Com:  0.341D-02 0.141D-02-0.158D-02-0.124D-01-0.160D-01 0.341D-01
 Coeff-Com:  0.928D-01 0.143D+00-0.434D+00-0.324D+00 0.530D+00 0.983D+00
 Coeff:      0.501D-05 0.174D-05-0.323D-03 0.201D-04 0.366D-03 0.364D-03
 Coeff:      0.341D-02 0.141D-02-0.158D-02-0.124D-01-0.160D-01 0.341D-01
 Coeff:      0.928D-01 0.143D+00-0.434D+00-0.324D+00 0.530D+00 0.983D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=6.04D-06 MaxDP=1.02D-03 DE=-1.31D-07 OVMax= 2.36D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.58D-01  7.43D-02  1.01D+00  9.33D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  2.01D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  1.46D+00
 E= -2747.47329352060     Delta-E=       -0.000000017971 Rises=F Damp=F
 DIIS: error= 4.40D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47329352060     IErMin=19 ErrMin= 4.40D-07
 ErrMax= 4.40D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.57D-10 BMatP= 5.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-06-0.110D-06 0.153D-03 0.217D-04 0.240D-03-0.569D-03
 Coeff-Com: -0.478D-02-0.147D-01 0.139D-01 0.214D-01-0.299D-02-0.411D-01
 Coeff-Com: -0.294D-01 0.123D+00 0.157D+00-0.219D+00-0.214D+00 0.182D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.240D-06-0.110D-06 0.153D-03 0.217D-04 0.240D-03-0.569D-03
 Coeff:     -0.478D-02-0.147D-01 0.139D-01 0.214D-01-0.299D-02-0.411D-01
 Coeff:     -0.294D-01 0.123D+00 0.157D+00-0.219D+00-0.214D+00 0.182D+00
 Coeff:      0.103D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=3.51D-04 DE=-1.80D-08 OVMax= 6.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.75D-07    CP:  9.58D-01  7.43D-02  1.01D+00  9.33D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  2.01D+00  2.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.56D+00  1.37D+00
 E= -2747.47329352228     Delta-E=       -0.000000001677 Rises=F Damp=F
 DIIS: error= 3.59D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352228     IErMin=20 ErrMin= 3.59D-07
 ErrMax= 3.59D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-10 BMatP= 8.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-06-0.135D-06 0.731D-04 0.828D-05-0.738D-04-0.329D-03
 Coeff-Com: -0.118D-02-0.701D-03 0.210D-02 0.333D-02 0.540D-03-0.104D-01
 Coeff-Com: -0.158D-01-0.525D-02 0.820D-01 0.238D-01-0.101D+00-0.134D+00
 Coeff-Com:  0.939D-01 0.106D+01
 Coeff:     -0.441D-06-0.135D-06 0.731D-04 0.828D-05-0.738D-04-0.329D-03
 Coeff:     -0.118D-02-0.701D-03 0.210D-02 0.333D-02 0.540D-03-0.104D-01
 Coeff:     -0.158D-01-0.525D-02 0.820D-01 0.238D-01-0.101D+00-0.134D+00
 Coeff:      0.939D-01 0.106D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=7.32D-07 MaxDP=1.17D-04 DE=-1.68D-09 OVMax= 2.46D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47329352270     Delta-E=       -0.000000000421 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352270     IErMin=20 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-10 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.687D-08-0.686D-04-0.540D-05-0.397D-04 0.265D-03 0.194D-02
 Coeff-Com:  0.476D-02-0.499D-02-0.762D-02 0.689D-03 0.160D-01 0.130D-01
 Coeff-Com: -0.400D-01-0.696D-01 0.679D-01 0.923D-01-0.304D-01-0.360D+00
 Coeff-Com: -0.250D+00 0.157D+01
 Coeff:     -0.687D-08-0.686D-04-0.540D-05-0.397D-04 0.265D-03 0.194D-02
 Coeff:      0.476D-02-0.499D-02-0.762D-02 0.689D-03 0.160D-01 0.130D-01
 Coeff:     -0.400D-01-0.696D-01 0.679D-01 0.923D-01-0.304D-01-0.360D+00
 Coeff:     -0.250D+00 0.157D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.22D-07 MaxDP=4.70D-05 DE=-4.21D-10 OVMax= 2.59D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.00D+00
 E= -2747.47329352310     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352310     IErMin=20 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-04-0.188D-04 0.753D-04 0.348D-03 0.630D-03-0.743D-03
 Coeff-Com: -0.124D-02-0.370D-03 0.386D-03 0.456D-02 0.759D-02 0.858D-02
 Coeff-Com: -0.377D-01-0.273D-01 0.418D-01 0.954D-01 0.282D-01-0.617D+00
 Coeff-Com: -0.498D+00 0.200D+01
 Coeff:     -0.417D-04-0.188D-04 0.753D-04 0.348D-03 0.630D-03-0.743D-03
 Coeff:     -0.124D-02-0.370D-03 0.386D-03 0.456D-02 0.759D-02 0.858D-02
 Coeff:     -0.377D-01-0.273D-01 0.418D-01 0.954D-01 0.282D-01-0.617D+00
 Coeff:     -0.498D+00 0.200D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=7.94D-05 DE=-4.02D-10 OVMax= 3.54D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.00D+00  2.55D+00
 E= -2747.47329352363     Delta-E=       -0.000000000526 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352363     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-11 BMatP= 8.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-05 0.204D-04-0.606D-04-0.380D-03-0.877D-03 0.107D-02
 Coeff-Com:  0.130D-02-0.999D-03-0.289D-02 0.148D-02 0.195D-01 0.265D-02
 Coeff-Com: -0.367D-01-0.100D-01 0.496D-01 0.139D+00-0.818D-01-0.847D+00
 Coeff-Com:  0.457D+00 0.131D+01
 Coeff:     -0.553D-05 0.204D-04-0.606D-04-0.380D-03-0.877D-03 0.107D-02
 Coeff:      0.130D-02-0.999D-03-0.289D-02 0.148D-02 0.195D-01 0.265D-02
 Coeff:     -0.367D-01-0.100D-01 0.496D-01 0.139D+00-0.818D-01-0.847D+00
 Coeff:      0.457D+00 0.131D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.67D-07 MaxDP=7.32D-05 DE=-5.26D-10 OVMax= 2.71D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  1.00D+00  3.00D+00  1.87D+00
 E= -2747.47329352380     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 9.90D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352380     IErMin=20 ErrMin= 9.90D-08
 ErrMax= 9.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-11 BMatP= 3.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-04-0.145D-03 0.580D-04 0.142D-02-0.332D-03-0.147D-02
 Coeff-Com: -0.472D-03 0.972D-03 0.645D-03-0.563D-02 0.459D-03 0.137D-01
 Coeff-Com: -0.805D-03-0.297D-01-0.346D-01 0.198D+00 0.219D+00-0.787D+00
 Coeff-Com:  0.773D-01 0.135D+01
 Coeff:     -0.486D-04-0.145D-03 0.580D-04 0.142D-02-0.332D-03-0.147D-02
 Coeff:     -0.472D-03 0.972D-03 0.645D-03-0.563D-02 0.459D-03 0.137D-01
 Coeff:     -0.805D-03-0.297D-01-0.346D-01 0.198D+00 0.219D+00-0.787D+00
 Coeff:      0.773D-01 0.135D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=4.83D-05 DE=-1.75D-10 OVMax= 1.60D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.27D-08    CP:  1.00D+00  3.00D+00  2.40D+00  1.95D+00
 E= -2747.47329352384     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 5.29D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352384     IErMin=20 ErrMin= 5.29D-08
 ErrMax= 5.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-04 0.203D-03 0.246D-03-0.531D-03-0.384D-03 0.500D-03
 Coeff-Com:  0.114D-02-0.110D-02-0.920D-02-0.102D-02 0.182D-01 0.519D-02
 Coeff-Com: -0.268D-01-0.739D-01 0.791D-01 0.470D+00-0.415D+00-0.670D+00
 Coeff-Com:  0.424D+00 0.120D+01
 Coeff:      0.667D-04 0.203D-03 0.246D-03-0.531D-03-0.384D-03 0.500D-03
 Coeff:      0.114D-02-0.110D-02-0.920D-02-0.102D-02 0.182D-01 0.519D-02
 Coeff:     -0.268D-01-0.739D-01 0.791D-01 0.470D+00-0.415D+00-0.670D+00
 Coeff:      0.424D+00 0.120D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=3.33D-05 DE=-4.27D-11 OVMax= 1.03D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.00D+00  3.00D+00  2.67D+00  2.51D+00  1.73D+00
 E= -2747.47329352384     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47329352384     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-12 BMatP= 7.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-04-0.152D-04-0.897D-04-0.598D-05 0.277D-03 0.241D-03
 Coeff-Com: -0.725D-03-0.318D-02 0.165D-02 0.520D-02-0.723D-03-0.729D-02
 Coeff-Com: -0.165D-01 0.337D-02 0.112D+00 0.111D-01-0.238D+00-0.207D+00
 Coeff-Com:  0.387D+00 0.952D+00
 Coeff:      0.361D-04-0.152D-04-0.897D-04-0.598D-05 0.277D-03 0.241D-03
 Coeff:     -0.725D-03-0.318D-02 0.165D-02 0.520D-02-0.723D-03-0.729D-02
 Coeff:     -0.165D-01 0.337D-02 0.112D+00 0.111D-01-0.238D+00-0.207D+00
 Coeff:      0.387D+00 0.952D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=7.41D-08 MaxDP=1.59D-05 DE= 3.64D-12 OVMax= 3.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  3.00D+00  2.72D+00  2.69D+00  1.96D+00
                    CP:  1.62D+00
 E= -2747.47329352394     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47329352394     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.40D-13 BMatP= 1.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-04 0.181D-04-0.953D-05-0.936D-05 0.821D-04 0.507D-03
 Coeff-Com:  0.152D-02-0.844D-03-0.378D-02 0.160D-04 0.696D-02 0.143D-01
 Coeff-Com: -0.309D-01-0.109D+00 0.144D+00 0.146D+00-0.200D+00-0.290D+00
 Coeff-Com:  0.235D+00 0.109D+01
 Coeff:     -0.476D-04 0.181D-04-0.953D-05-0.936D-05 0.821D-04 0.507D-03
 Coeff:      0.152D-02-0.844D-03-0.378D-02 0.160D-04 0.696D-02 0.143D-01
 Coeff:     -0.309D-01-0.109D+00 0.144D+00 0.146D+00-0.200D+00-0.290D+00
 Coeff:      0.235D+00 0.109D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=5.07D-08 MaxDP=6.35D-06 DE=-9.91D-11 OVMax= 1.52D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  3.00D+00  2.71D+00  2.76D+00  2.33D+00
                    CP:  1.92D+00  1.19D+00
 E= -2747.47329352391     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 6.29D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47329352394     IErMin=20 ErrMin= 6.29D-09
 ErrMax= 6.29D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-13 BMatP= 5.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04-0.184D-04-0.643D-04-0.226D-04 0.248D-03 0.875D-03
 Coeff-Com: -0.612D-03-0.173D-02 0.400D-03 0.321D-02 0.561D-02-0.123D-01
 Coeff-Com: -0.407D-01 0.450D-01 0.633D-01-0.433D-01-0.120D+00-0.274D-01
 Coeff-Com:  0.318D+00 0.809D+00
 Coeff:      0.197D-04-0.184D-04-0.643D-04-0.226D-04 0.248D-03 0.875D-03
 Coeff:     -0.612D-03-0.173D-02 0.400D-03 0.321D-02 0.561D-02-0.123D-01
 Coeff:     -0.407D-01 0.450D-01 0.633D-01-0.433D-01-0.120D+00-0.274D-01
 Coeff:      0.318D+00 0.809D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=6.38D-09 MaxDP=6.96D-07 DE= 2.91D-11 OVMax= 1.70D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47329352     A.U. after   28 cycles
            NFock= 28  Conv=0.64D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739252535417D+03 PE=-9.694964674700D+03 EE= 2.614740007288D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Fri Jul 23 22:54:49 2021, MaxMem=  4294967296 cpu:      3905.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14370919D+03


 **** Warning!!: The largest beta MO coefficient is  0.14549675D+03

 Leave Link  801 at Fri Jul 23 22:54:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 22:54:52 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 22:54:52 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 22:59:23 2021, MaxMem=  4294967296 cpu:      4267.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.76D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+01 4.92D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.26D-03 5.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.08D-05 5.64D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-07 4.40D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-09 4.21D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-11 4.20D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-15 4.24D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.43D-16 1.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 23:17:22 2021, MaxMem=  4294967296 cpu:     17240.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 23:17:23 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 23:17:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 23:21:16 2021, MaxMem=  4294967296 cpu:      3685.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.91497750D-01 3.17884993D+00 2.99476547D+00
 Polarizability= 1.45792272D+02-6.28224481D+00 1.22113935D+02
                -4.85854443D-01 3.06435909D+00 1.00808243D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000353607    0.000225182   -0.000260629
      2        6           0.000631988   -0.001017714   -0.000244395
      3        1          -0.000259441    0.000038621    0.000030329
      4        1          -0.000036316   -0.000016659    0.000017940
      5        1           0.000020335   -0.000091113   -0.000034138
      6        7           0.000329710    0.000865147    0.001163354
      7        1          -0.000182304   -0.000114961   -0.000495652
      8        1           0.000538706    0.000026931    0.000274689
      9        6          -0.001030570    0.000828779   -0.000463453
     10        1           0.000028516    0.000273475    0.000169868
     11        8           0.000038128   -0.000168204    0.000294180
     12        1           0.000057367    0.000059014   -0.000000858
     13        8           0.000241324   -0.001213257    0.000701355
     14        1           0.004454732   -0.002019318   -0.004729698
     15        6          -0.001957742    0.001830255    0.003239506
     16        7           0.000810095   -0.000432929   -0.001146562
     17        1           0.000252701   -0.000010873    0.000298250
     18        1           0.000223964    0.000380555   -0.000024538
     19        8          -0.000841106   -0.000401755    0.000314451
     20        6           0.000621021   -0.000089068   -0.000593694
     21        1          -0.000108787    0.000172984    0.000550071
     22        6          -0.000087232    0.000257409    0.000025727
     23        1          -0.000433842   -0.000168552   -0.000019741
     24        8          -0.000168157   -0.000147736   -0.000304629
     25        1           0.000419960   -0.000626957    0.000221738
     26        1          -0.000144536    0.000050312   -0.000182125
     27       29          -0.000361883   -0.000266707   -0.001087562
     28       17          -0.002703024    0.001777139    0.002286217
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004729698 RMS     0.001066942
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 23:21:16 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004426957 RMS     0.000850843
 Search for a local minimum.
 Step number  13 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .85084D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.50D-03 DEPred=-3.16D-03 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 1.07D+00 DXNew= 3.0272D+00 3.2180D+00
 Trust test= 1.11D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00106   0.00221   0.00254   0.00279   0.00338
     Eigenvalues ---    0.00376   0.00533   0.01015   0.01190   0.01222
     Eigenvalues ---    0.01492   0.02254   0.02816   0.03408   0.03531
     Eigenvalues ---    0.03770   0.04402   0.04487   0.04585   0.04696
     Eigenvalues ---    0.04946   0.04970   0.05155   0.05449   0.05720
     Eigenvalues ---    0.05762   0.06108   0.06409   0.06848   0.08188
     Eigenvalues ---    0.09028   0.09597   0.10656   0.11876   0.12664
     Eigenvalues ---    0.13348   0.13979   0.15539   0.16276   0.16495
     Eigenvalues ---    0.16566   0.16823   0.17163   0.18159   0.19234
     Eigenvalues ---    0.20568   0.21176   0.22842   0.23214   0.24347
     Eigenvalues ---    0.26898   0.27477   0.28658   0.30756   0.31441
     Eigenvalues ---    0.32000   0.33167   0.34706   0.35151   0.36115
     Eigenvalues ---    0.36160   0.36536   0.36598   0.36977   0.37319
     Eigenvalues ---    0.40994   0.46139   0.47313   0.47736   0.48017
     Eigenvalues ---    0.49133   0.51987   0.53190   0.56376   0.56408
     Eigenvalues ---    0.87669   0.90425   1.42943
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-2.67249639D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.50D-03 SmlDif=  1.00D-05
 RMS Error=  0.3868683514D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21342   -0.21342
 Iteration  1 RMS(Cart)=  0.10576157 RMS(Int)=  0.01354797
 Iteration  2 RMS(Cart)=  0.03703410 RMS(Int)=  0.00248520
 Iteration  3 RMS(Cart)=  0.00093808 RMS(Int)=  0.00242094
 Iteration  4 RMS(Cart)=  0.00000216 RMS(Int)=  0.00242094
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00242094
 ITry= 1 IFail=0 DXMaxC= 7.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89095  -0.00008   0.00017  -0.00122  -0.00105   2.88990
    R2        2.05011  -0.00024   0.00001   0.00059   0.00061   2.05072
    R3        2.05218  -0.00002  -0.00008  -0.00012  -0.00020   2.05198
    R4        2.05062   0.00004  -0.00002  -0.00004  -0.00006   2.05056
    R5        2.78270   0.00076  -0.00111  -0.00121  -0.00232   2.78039
    R6        2.86602  -0.00064   0.00023   0.00209   0.00232   2.86834
    R7        2.05837   0.00005   0.00020   0.00018   0.00038   2.05876
    R8        1.91060  -0.00006  -0.00032   0.00007  -0.00025   1.91035
    R9        1.90657  -0.00011  -0.00021  -0.00022  -0.00043   1.90614
   R10        2.46375   0.00012  -0.00017   0.00171   0.00154   2.46530
   R11        2.29072  -0.00030   0.00036  -0.00042  -0.00005   2.29066
   R12        1.81101  -0.00006   0.00002  -0.00024  -0.00021   1.81080
   R13        3.77759   0.00067  -0.01211   0.00780  -0.00432   3.77328
   R14        2.06411  -0.00431   0.00282  -0.01781  -0.00775   2.05637
   R15        4.91714   0.00268   0.11368   0.24455   0.36590   5.28304
   R16        2.05091   0.00011  -0.00020   0.00003  -0.00017   2.05074
   R17        2.89174   0.00086  -0.00008   0.00078   0.00079   2.89253
   R18        2.05120  -0.00021  -0.00022   0.00019  -0.00003   2.05117
   R19        6.55220   0.00092   0.07828   0.17404   0.24391   6.79611
   R20        1.91150   0.00036   0.00019   0.00093   0.00112   1.91262
   R21        2.79012  -0.00063  -0.00056  -0.00495  -0.00551   2.78461
   R22        1.90755   0.00004  -0.00010   0.00046   0.00037   1.90792
   R23        2.28355   0.00114  -0.00002   0.00248   0.00161   2.28516
   R24        4.27617   0.00042   0.00424  -0.04466  -0.03901   4.23716
   R25        2.86953   0.00070  -0.00043   0.00244  -0.00012   2.86941
   R26        2.05900  -0.00002  -0.00012  -0.00013  -0.00025   2.05874
   R27        2.47817   0.00005  -0.00017  -0.00153  -0.00170   2.47646
   R28        1.81098  -0.00009   0.00001   0.00026   0.00027   1.81125
   R29        4.14691   0.00065   0.00309  -0.00368   0.00026   4.14717
    A1        1.93367  -0.00001  -0.00017  -0.00298  -0.00315   1.93052
    A2        1.91317   0.00000  -0.00021   0.00108   0.00087   1.91404
    A3        1.93977   0.00011   0.00102   0.00204   0.00306   1.94284
    A4        1.90843   0.00003  -0.00013   0.00284   0.00271   1.91114
    A5        1.89502  -0.00009  -0.00005  -0.00406  -0.00411   1.89091
    A6        1.87253  -0.00006  -0.00048   0.00122   0.00073   1.87326
    A7        1.93830   0.00099   0.00105  -0.00192  -0.00090   1.93740
    A8        1.92059   0.00084   0.00262  -0.00476  -0.00217   1.91842
    A9        1.90895  -0.00056  -0.00057   0.00165   0.00109   1.91004
   A10        1.86977  -0.00172   0.00186   0.00554   0.00738   1.87715
   A11        1.93081   0.00012   0.00010  -0.00160  -0.00149   1.92932
   A12        1.89468   0.00032  -0.00509   0.00113  -0.00395   1.89073
   A13        1.92359  -0.00021   0.00102   0.00196   0.00297   1.92656
   A14        1.91050   0.00067   0.00085   0.00102   0.00186   1.91236
   A15        1.86029  -0.00018   0.00172  -0.00471  -0.00300   1.85729
   A16        2.08036   0.00210  -0.00111  -0.00227  -0.00343   2.07693
   A17        2.11688  -0.00356   0.00275   0.00400   0.00670   2.12358
   A18        2.08583   0.00146  -0.00140  -0.00197  -0.00342   2.08240
   A19        1.99628  -0.00009   0.00015  -0.00091  -0.00076   1.99551
   A20        2.07671  -0.00443   0.00331   0.00219   0.00550   2.08220
   A21        1.89304  -0.00012  -0.00341  -0.00116  -0.00401   1.88904
   A22        1.92230   0.00027   0.00027   0.01503   0.01139   1.93370
   A23        1.91718  -0.00024   0.00194  -0.01257  -0.00753   1.90966
   A24        1.90892   0.00038   0.00109   0.00192   0.00258   1.91150
   A25        1.88055  -0.00006   0.00051   0.00054   0.00307   1.88362
   A26        1.73953   0.00051  -0.03455  -0.07699  -0.10764   1.63189
   A27        1.94074  -0.00024  -0.00049  -0.00400  -0.00567   1.93507
   A28        1.49371   0.00092  -0.01171   0.02467   0.00576   1.49948
   A29        2.44105  -0.00113   0.04069   0.05459   0.09484   2.53589
   A30        1.91357   0.00002   0.00074   0.00867   0.00936   1.92293
   A31        1.87265  -0.00004   0.00075   0.00340   0.00405   1.87670
   A32        1.92482   0.00027   0.00109   0.00444   0.00548   1.93031
   A33        1.93428   0.00031   0.00005   0.00559   0.00296   1.93724
   A34        1.94575   0.00007   0.00212  -0.00659  -0.00486   1.94088
   A35        1.92396   0.00054  -0.00502   0.00546  -0.00314   1.92082
   A36        1.91087   0.00005   0.00201  -0.00578  -0.00155   1.90932
   A37        1.89135  -0.00056   0.00171  -0.01596  -0.01314   1.87821
   A38        1.90826  -0.00013  -0.00201   0.01519   0.01237   1.92062
   A39        1.88245   0.00002   0.00114   0.00826   0.01079   1.89324
   A40        2.12911   0.00030  -0.00083  -0.00521  -0.00924   2.11987
   A41        2.09251  -0.00043   0.00006   0.00028   0.00190   2.09441
   A42        2.06154   0.00013   0.00077   0.00490   0.00721   2.06875
   A43        1.99101  -0.00006   0.00036  -0.00049  -0.00014   1.99087
   A44        1.68119  -0.00031   0.00047  -0.10871  -0.10978   1.57140
   A45        1.67027   0.00070   0.00514   0.01346   0.02685   1.69712
   A46        2.10529   0.00036   0.03276   0.14207   0.17310   2.27839
   A47        1.47743  -0.00034  -0.01905  -0.11464  -0.13834   1.33909
   A48        1.34246   0.00015  -0.01329  -0.07982  -0.09595   1.24651
    D1        0.99247  -0.00044  -0.00197   0.00984   0.00788   1.00035
    D2       -1.07488   0.00055  -0.00652   0.00719   0.00067  -1.07421
    D3        3.12842  -0.00001  -0.00153   0.00768   0.00614   3.13456
    D4       -1.11524  -0.00047  -0.00156   0.00750   0.00595  -1.10929
    D5        3.10060   0.00051  -0.00611   0.00486  -0.00126   3.09934
    D6        1.02071  -0.00004  -0.00112   0.00534   0.00422   1.02493
    D7        3.10097  -0.00047  -0.00146   0.00406   0.00260   3.10357
    D8        1.03362   0.00051  -0.00601   0.00141  -0.00461   1.02902
    D9       -1.04627  -0.00005  -0.00103   0.00190   0.00087  -1.04539
   D10        2.57622  -0.00043  -0.02095   0.00243  -0.01852   2.55770
   D11        0.53556  -0.00047  -0.02410   0.00641  -0.01771   0.51785
   D12       -1.60919   0.00009  -0.01605  -0.00102  -0.01706  -1.62625
   D13        2.63334   0.00005  -0.01920   0.00295  -0.01625   2.61708
   D14        0.45300  -0.00047  -0.02101   0.00274  -0.01827   0.43473
   D15       -1.58766  -0.00052  -0.02417   0.00671  -0.01746  -1.60512
   D16       -1.27103   0.00020   0.02955  -0.02442   0.00513  -1.26589
   D17        1.85404   0.00039   0.03753  -0.04098  -0.00344   1.85060
   D18        2.90312  -0.00044   0.02571  -0.02272   0.00297   2.90610
   D19       -0.25500  -0.00024   0.03370  -0.03928  -0.00559  -0.26059
   D20        0.81756   0.00020   0.02732  -0.02454   0.00278   0.82034
   D21       -2.34056   0.00040   0.03531  -0.04110  -0.00579  -2.34635
   D22       -0.05033   0.00005   0.00825  -0.02269  -0.01446  -0.06479
   D23        3.10749  -0.00010   0.00028  -0.00649  -0.00619   3.10130
   D24       -0.07164  -0.00050  -0.03616   0.08403   0.04787  -0.02377
   D25        3.05337  -0.00030  -0.02814   0.06742   0.03928   3.09265
   D26       -1.27278  -0.00150   0.03886  -0.16837  -0.13024  -1.40302
   D27        2.88557  -0.00194   0.00458  -0.29610  -0.29078   2.59478
   D28        0.90424   0.00032   0.01107   0.00931   0.01885   0.92309
   D29       -1.19706   0.00061   0.01087   0.03009   0.04054  -1.15652
   D30        3.01800   0.00023   0.01124   0.02022   0.03017   3.04818
   D31       -1.17466   0.00006   0.01441   0.00043   0.01519  -1.15948
   D32        3.00722   0.00036   0.01420   0.02120   0.03688   3.04409
   D33        0.93910  -0.00002   0.01458   0.01133   0.02651   0.96560
   D34        3.03373   0.00004   0.01338   0.00100   0.01326   3.04698
   D35        0.93242   0.00034   0.01318   0.02178   0.03495   0.96737
   D36       -1.13570  -0.00005   0.01355   0.01190   0.02458  -1.11112
   D37        0.54810   0.00092  -0.02627  -0.07277  -0.09716   0.45095
   D38       -1.55320   0.00121  -0.02647  -0.05200  -0.07547  -1.62867
   D39        2.66186   0.00083  -0.02609  -0.06187  -0.08583   2.57603
   D40        2.16382   0.00027   0.02977   0.10846   0.13977   2.30359
   D41        0.26271  -0.00025   0.03287   0.10093   0.13245   0.39515
   D42       -1.79847  -0.00044   0.02778   0.04557   0.07105  -1.72741
   D43        0.41502   0.00004  -0.02393   0.11680   0.09473   0.50975
   D44        2.53538   0.00038  -0.02771   0.10884   0.07929   2.61467
   D45       -1.70026   0.00002  -0.02648   0.11811   0.09153  -1.60873
   D46        2.47331   0.00016  -0.02193   0.12889   0.10887   2.58218
   D47       -1.68952   0.00051  -0.02571   0.12092   0.09343  -1.59609
   D48        0.35803   0.00015  -0.02448   0.13019   0.10567   0.46370
   D49       -0.20531  -0.00085  -0.00371   0.05188   0.05251  -0.15280
   D50        2.92825  -0.00090  -0.00725   0.04719   0.04128   2.96953
   D51       -2.73961   0.00011   0.00875   0.02260   0.04361  -2.69600
   D52       -0.98608   0.00083   0.02097   0.00241   0.02796  -0.95812
   D53        1.90082  -0.00090   0.01068  -0.10372  -0.09713   1.80370
   D54       -1.23287  -0.00085   0.01417  -0.09909  -0.08603  -1.31890
   D55       -0.23288  -0.00096   0.01008  -0.08869  -0.08092  -0.31381
   D56        2.91660  -0.00091   0.01356  -0.08406  -0.06983   2.84678
   D57       -2.29691  -0.00051   0.01091  -0.10256  -0.09429  -2.39120
   D58        0.85258  -0.00046   0.01440  -0.09793  -0.08319   0.76939
   D59       -3.12165  -0.00016   0.00164  -0.02166  -0.01850  -3.14015
   D60        0.01222  -0.00020  -0.00176  -0.02621  -0.02948  -0.01726
   D61        2.23017   0.00078  -0.03526  -0.18405  -0.21108   2.01909
   D62        2.40941  -0.00001  -0.01778  -0.15109  -0.16790   2.24150
   D63        0.47052   0.00064  -0.04410  -0.09446  -0.13188   0.33864
   D64        0.64976  -0.00016  -0.02662  -0.06150  -0.08871   0.56105
         Item               Value     Threshold  Converged?
 Maximum Force            0.004427     0.000450     NO 
 RMS     Force            0.000851     0.000300     NO 
 Maximum Displacement     0.730934     0.001800     NO 
 RMS     Displacement     0.130698     0.001200     NO 
 Predicted change in Energy=-1.045064D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 23:21:20 2021, MaxMem=  4294967296 cpu:        50.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.834707   -0.989016   -1.446209
      2          6           0       -2.946812    0.277372   -0.596291
      3          1           0       -1.842054   -1.419266   -1.361542
      4          1           0       -3.039037   -0.750752   -2.485715
      5          1           0       -3.558283   -1.736479   -1.137669
      6          7           0       -1.929092    1.265879   -0.986005
      7          1           0       -2.289275    2.204053   -0.876274
      8          1           0       -1.709933    1.157334   -1.964590
      9          6           0       -2.721000   -0.059826    0.866313
     10          1           0       -3.946851    0.696775   -0.700782
     11          8           0       -3.648402   -0.707085    1.516625
     12          1           0       -4.444348   -0.872230    1.009270
     13          8           0       -1.692165    0.234342    1.435796
     14          1           0        2.679673    0.610006    1.419246
     15          6           0        3.275119    0.548357    0.510518
     16          7           0        1.412271    1.612668   -0.731627
     17          1           0        3.910400    1.426760    0.460586
     18          1           0        1.801304    2.411772   -0.247413
     19          8           0        0.410381   -0.820999   -0.431133
     20          6           0        2.375024    0.497124   -0.726462
     21          1           0        3.916869   -0.325737    0.558263
     22          6           0        1.579668   -0.796273   -0.738464
     23          1           0        1.207183    1.900487   -1.677376
     24          8           0        2.193346   -1.905380   -1.071116
     25          1           0        2.991410    0.531710   -1.624099
     26          1           0        3.117237   -1.788094   -1.297699
     27         29           0       -0.239069    1.150142    0.417581
     28         17           0        0.572258    2.321448    2.086715
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529270   0.000000
     3  H    1.085192   2.164411   0.000000
     4  H    1.085860   2.153013   1.772976   0.000000
     5  H    1.085108   2.173150   1.759598   1.748857   0.000000
     6  N    2.473152   1.471318   2.712675   2.747345   3.419271
     7  H    3.289075   2.054956   3.682924   3.447218   4.148071
     8  H    2.478035   2.043636   2.649526   2.383040   3.531904
     9  C    2.494811   1.517861   2.753898   3.437239   2.743747
    10  H    2.152770   1.089447   3.056861   2.470919   2.502514
    11  O    3.085445   2.434296   3.471878   4.048698   2.848342
    12  H    2.938361   2.478311   3.562574   3.768896   2.478182
    13  O    3.332861   2.388591   3.252996   4.261774   3.740221
    14  H    6.416860   5.985848   5.683023   7.057197   7.138341
    15  C    6.597141   6.325416   5.793238   7.108703   7.391372
    16  N    5.031522   4.561024   4.492221   5.336359   6.007334
    17  H    7.414062   7.032741   6.671637   7.856012   8.266905
    18  H    5.873250   5.217470   5.402980   6.200037   6.835621
    19  O    3.404292   3.536162   2.509392   4.015560   4.133714
    20  C    5.465157   5.327962   4.675428   5.827883   6.353126
    21  H    7.074011   6.986191   6.168197   7.604674   7.793862
    22  C    4.474904   4.654240   3.533345   4.938360   5.238501
    23  H    4.973885   4.589000   4.518667   5.070785   6.019008
    24  O    5.124620   5.604560   4.074937   5.541849   5.754493
    25  H    6.023943   6.031878   5.218967   6.225221   6.948364
    26  H    6.007181   6.444441   4.973398   6.355091   6.677638
    27  Cu   3.845394   3.020189   3.512363   4.458963   4.665680
    28  Cl   5.920146   4.874487   5.631369   6.586879   6.627578
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010912   0.000000
     8  H    1.008683   1.617309   0.000000
     9  C    2.411574   2.889315   3.243107   0.000000
    10  H    2.115793   2.247274   2.610197   2.128601   0.000000
    11  O    3.621018   4.005985   4.399157   1.304579   2.641361
    12  H    3.857350   4.202753   4.521062   1.910593   2.373513
    13  O    2.642975   3.095475   3.523472   1.212166   3.140448
    14  H    5.239859   5.700951   5.569431   5.470072   6.957936
    15  C    5.462438   5.968836   5.598907   6.037377   7.324351
    16  N    3.368929   3.751281   3.387579   4.736515   5.436911
    17  H    6.018154   6.389629   6.127170   6.808085   7.976092
    18  H    3.971706   4.143846   4.105009   5.272610   6.015650
    19  O    3.183720   4.078876   3.280400   3.473945   4.621884
    20  C    4.379927   4.969078   4.319226   5.368108   6.325079
    21  H    6.252461   6.853755   6.342333   6.650332   8.029248
    22  C    4.077395   4.897925   4.017642   4.649022   5.724773
    23  H    3.273674   3.599880   3.023959   5.073834   5.382074
    24  O    5.201790   6.084348   5.041240   5.595578   6.679100
    25  H    5.015726   5.589419   4.754993   6.259688   7.001373
    26  H    5.906721   6.733886   5.694020   6.461801   7.512139
    27  Cu   2.199915   2.643508   2.799685   2.797385   3.899221
    28  Cl   4.100315   4.120856   4.793394   4.243276   5.552661
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958234   0.000000
    13  O    2.172483   2.996822   0.000000
    14  H    6.464422   7.288127   4.387980   0.000000
    15  C    7.107991   7.864922   5.062475   1.088183   0.000000
    16  N    6.003858   6.595865   4.029271   2.690333   2.479089
    17  H    7.924898   8.682640   5.810476   1.760910   1.085204
    18  H    6.522147   7.167433   4.447327   2.606845   2.493773
    19  O    4.503383   5.064167   3.003309   3.259044   3.311882
    20  C    6.539360   7.168803   4.613723   2.170165   1.530659
    21  H    7.635261   8.391187   5.704824   1.774137   1.085432
    22  C    5.694392   6.272888   4.061338   2.800597   2.498507
    23  H    6.370069   6.844401   4.568817   3.663691   3.300227
    24  O    6.500641   7.032382   5.095117   3.572896   3.113298
    25  H    7.448883   8.012252   5.602433   3.060271   2.153453
    26  H    7.406948   7.958548   5.890042   3.650224   2.958645
    27  Cu   4.034940   4.703665   1.996732   3.132752   3.566553
    28  Cl   5.225991   6.043741   3.147589   2.795666   3.596346
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.774271   0.000000
    18  H    1.012115   2.433063   0.000000
    19  O    2.648927   4.254141   3.524092   0.000000
    20  C    1.473552   2.151902   2.055363   2.384217   0.000000
    21  H    3.419684   1.755229   3.552278   3.676908   2.169079
    22  C    2.414760   3.436846   3.252969   1.209254   1.518424
    23  H    1.009625   3.478891   1.630702   3.097498   2.058523
    24  O    3.619667   4.049387   4.412480   2.182756   2.433890
    25  H    2.111553   2.447768   2.616534   3.148761   1.089440
    26  H    3.846106   3.749128   4.524782   3.002213   2.469700
    27  Cu   2.064348   4.158901   2.489387   2.242208   2.927243
    28  Cl   3.025069   3.819419   2.639482   4.029979   3.806847
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.713929   0.000000
    23  H    4.158913   2.879725   0.000000
    24  O    2.849680   1.310486   3.978025   0.000000
    25  H    2.520793   2.130940   2.249412   2.623376   0.000000
    26  H    2.494493   1.913262   4.171102   0.958473   2.346031
    27  Cu   4.412463   2.903925   2.653961   4.179602   3.871293
    28  Cl   4.531024   4.326280   3.840406   5.519592   4.777615
                   26         27         28
    26  H    0.000000
    27  Cu   4.779143   0.000000
    28  Cl   5.900806   2.194588   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.40D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.688057    2.033220    0.495212
      2          6           0       -2.696888    0.519906    0.715372
      3          1           0       -1.752173    2.348325    0.045243
      4          1           0       -2.822717    2.541512    1.445264
      5          1           0       -3.500377    2.342040   -0.154576
      6          7           0       -1.562963    0.102472    1.554862
      7          1           0       -1.823530   -0.685425    2.132154
      8          1           0       -1.317059    0.849579    2.186371
      9          6           0       -2.568899   -0.197111   -0.616321
     10          1           0       -3.640473    0.225712    1.173620
     11          8           0       -3.586778   -0.202170   -1.432301
     12          1           0       -4.374536    0.217349   -1.083512
     13          8           0       -1.538376   -0.741409   -0.949650
     14          1           0        2.845430   -0.775594   -1.137943
     15          6           0        3.467315   -0.089930   -0.565872
     16          7           0        1.783103   -0.146600    1.252396
     17          1           0        4.195559   -0.673584   -0.012089
     18          1           0        2.236337   -1.042133    1.382693
     19          8           0        0.511926    1.402347   -0.480141
     20          6           0        2.618267    0.727969    0.410383
     21          1           0        4.008065    0.560093   -1.246477
     22          6           0        1.688581    1.652078   -0.355985
     23          1           0        1.649229    0.262176    2.165809
     24          8           0        2.191520    2.729368   -0.907231
     25          1           0        3.270929    1.336010    1.035842
     26          1           0        3.131162    2.843374   -0.756414
     27         29           0        0.045795   -0.661081    0.263152
     28         17           0        0.910404   -2.603004   -0.282375
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7010864      0.4038032      0.3107707
 Leave Link  202 at Fri Jul 23 23:21:20 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1592.7765295824 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 23:21:20 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.00D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.07D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 23:21:22 2021, MaxMem=  4294967296 cpu:        26.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 23:21:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999615   -0.027614    0.001431   -0.002422 Ang=  -3.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04122258193    
 Leave Link  401 at Fri Jul 23 23:21:26 2021, MaxMem=  4294967296 cpu:        64.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.42690609652    
 DIIS: error= 1.85D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42690609652     IErMin= 1 ErrMin= 1.85D-02
 ErrMax= 1.85D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-01 BMatP= 4.89D-01
 IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.95D-02 MaxDP=1.47D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.80D-02    CP:  1.19D+00
 E= -2745.94194730591     Delta-E=        1.484958790601 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.81D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42690609652     IErMin= 1 ErrMin= 1.85D-02
 ErrMax= 6.81D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D+01 BMatP= 4.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D+00 0.370D-01
 Coeff:      0.963D+00 0.370D-01
 Gap=     0.361 Goal=   None    Shift=    0.000
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=2.33D+01 DE= 1.48D+00 OVMax= 2.51D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.07D-02    CP:  8.96D-01  1.27D-01
 E= -2747.46650079153     Delta-E=       -1.524553485619 Rises=F Damp=F
 DIIS: error= 5.30D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46650079153     IErMin= 3 ErrMin= 5.30D-03
 ErrMax= 5.30D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-02 BMatP= 4.89D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-02 0.535D-01 0.940D+00
 Coeff:      0.634D-02 0.535D-01 0.940D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=5.54D-03 MaxDP=6.66D-01 DE=-1.52D+00 OVMax= 2.54D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.71D-03    CP:  8.57D-01  1.59D-01  8.93D-01
 E= -2747.47345468405     Delta-E=       -0.006953892514 Rises=F Damp=F
 DIIS: error= 1.36D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47345468405     IErMin= 4 ErrMin= 1.36D-03
 ErrMax= 1.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-03 BMatP= 5.79D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-02 0.498D-02 0.228D+00 0.775D+00
 Coeff:     -0.837D-02 0.498D-02 0.228D+00 0.775D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=1.14D-01 DE=-6.95D-03 OVMax= 5.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.17D-04    CP:  8.64D-01  1.54D-01  9.22D-01  8.56D-01
 E= -2747.47396324165     Delta-E=       -0.000508557601 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47396324165     IErMin= 5 ErrMin= 3.24D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.48D-04 BMatP= 3.87D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-02-0.244D-02 0.375D-01 0.345D+00 0.624D+00
 Coeff:     -0.381D-02-0.244D-02 0.375D-01 0.345D+00 0.624D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.57D-04 MaxDP=5.89D-02 DE=-5.09D-04 OVMax= 4.48D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-04    CP:  8.61D-01  1.56D-01  9.13D-01  9.22D-01  9.06D-01
 E= -2747.47415687354     Delta-E=       -0.000193631895 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47415687354     IErMin= 6 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-04 BMatP= 7.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-02-0.143D-02 0.264D-02 0.231D-01 0.238D+00 0.739D+00
 Coeff:     -0.118D-02-0.143D-02 0.264D-02 0.231D-01 0.238D+00 0.739D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=2.09D-02 DE=-1.94D-04 OVMax= 3.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.12D-04    CP:  8.61D-01  1.55D-01  9.17D-01  9.04D-01  1.02D+00
                    CP:  1.10D+00
 E= -2747.47422260268     Delta-E=       -0.000065729133 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47422260268     IErMin= 6 ErrMin= 1.69D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-05 BMatP= 1.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-03 0.311D-05-0.489D-02-0.987D-01-0.767D-01 0.306D+00
 Coeff-Com:  0.874D+00
 Coeff:      0.285D-03 0.311D-05-0.489D-02-0.987D-01-0.767D-01 0.306D+00
 Coeff:      0.874D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.46D-02 DE=-6.57D-05 OVMax= 3.87D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.67D-05    CP:  8.62D-01  1.55D-01  9.23D-01  8.86D-01  1.13D+00
                    CP:  1.31D+00  1.86D+00
 E= -2747.47427959088     Delta-E=       -0.000056988208 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47427959088     IErMin= 8 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-05 BMatP= 4.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-03 0.266D-03-0.190D-02-0.121D-01-0.594D-01-0.171D+00
 Coeff-Com:  0.764D-01 0.117D+01
 Coeff:      0.312D-03 0.266D-03-0.190D-02-0.121D-01-0.594D-01-0.171D+00
 Coeff:      0.764D-01 0.117D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=3.04D-02 DE=-5.70D-05 OVMax= 4.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.12D-05    CP:  8.61D-01  1.56D-01  9.29D-01  8.78D-01  1.22D+00
                    CP:  1.56D+00  2.68D+00  2.30D+00
 E= -2747.47433275643     Delta-E=       -0.000053165543 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47433275643     IErMin= 9 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-05 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-05 0.104D-03 0.386D-02 0.607D-01 0.312D-01-0.277D+00
 Coeff-Com: -0.592D+00 0.226D+00 0.155D+01
 Coeff:     -0.963D-05 0.104D-03 0.386D-02 0.607D-01 0.312D-01-0.277D+00
 Coeff:     -0.592D+00 0.226D+00 0.155D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.97D-04 MaxDP=5.33D-02 DE=-5.32D-05 OVMax= 7.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  8.61D-01  1.57D-01  9.39D-01  8.62D-01  1.37D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2747.47440590651     Delta-E=       -0.000073150083 Rises=F Damp=F
 DIIS: error= 9.48D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47440590651     IErMin=10 ErrMin= 9.48D-05
 ErrMax= 9.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-05 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.211D-03 0.321D-02 0.239D-01 0.591D-01 0.968D-01
 Coeff-Com: -0.231D+00-0.122D+01 0.472D+00 0.179D+01
 Coeff:     -0.303D-03-0.211D-03 0.321D-02 0.239D-01 0.591D-01 0.968D-01
 Coeff:     -0.231D+00-0.122D+01 0.472D+00 0.179D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.74D-04 MaxDP=9.54D-02 DE=-7.32D-05 OVMax= 1.19D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  8.62D-01  1.58D-01  9.56D-01  8.35D-01  1.61D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47448256962     Delta-E=       -0.000076663113 Rises=F Damp=F
 DIIS: error= 5.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47448256962     IErMin=11 ErrMin= 5.34D-05
 ErrMax= 5.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03-0.123D-03-0.276D-02-0.150D-01 0.130D-01 0.203D+00
 Coeff-Com:  0.213D+00-0.649D+00-0.612D+00 0.727D+00 0.112D+01
 Coeff:     -0.187D-03-0.123D-03-0.276D-02-0.150D-01 0.130D-01 0.203D+00
 Coeff:      0.213D+00-0.649D+00-0.612D+00 0.727D+00 0.112D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=3.09D-04 MaxDP=6.37D-02 DE=-7.67D-05 OVMax= 7.36D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.91D-04    CP:  8.61D-01  1.60D-01  9.65D-01  8.28D-01  1.73D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00
 E= -2747.47450654481     Delta-E=       -0.000023975187 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47450654481     IErMin=12 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-06 BMatP= 4.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-05 0.352D-04-0.432D-02-0.115D-01-0.116D-01 0.762D-01
 Coeff-Com:  0.191D+00 0.761D-01-0.431D+00-0.305D+00 0.462D+00 0.958D+00
 Coeff:      0.735D-05 0.352D-04-0.432D-02-0.115D-01-0.116D-01 0.762D-01
 Coeff:      0.191D+00 0.761D-01-0.431D+00-0.305D+00 0.462D+00 0.958D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=3.56D-02 DE=-2.40D-05 OVMax= 3.51D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.48D-05    CP:  8.62D-01  1.61D-01  9.69D-01  8.28D-01  1.79D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.46D+00
 E= -2747.47451186822     Delta-E=       -0.000005323407 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47451186822     IErMin=13 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-07 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D-04 0.475D-04-0.216D-02 0.194D-02-0.559D-02-0.185D-01
 Coeff-Com:  0.184D-01 0.152D+00 0.248D-01-0.286D+00-0.153D+00 0.371D+00
 Coeff-Com:  0.898D+00
 Coeff:      0.575D-04 0.475D-04-0.216D-02 0.194D-02-0.559D-02-0.185D-01
 Coeff:      0.184D-01 0.152D+00 0.248D-01-0.286D+00-0.153D+00 0.371D+00
 Coeff:      0.898D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=1.36D-02 DE=-5.32D-06 OVMax= 1.26D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.63D-06    CP:  8.62D-01  1.61D-01  9.70D-01  8.32D-01  1.82D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.63D+00  1.75D+00
 E= -2747.47451286082     Delta-E=       -0.000000992599 Rises=F Damp=F
 DIIS: error= 8.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47451286082     IErMin=14 ErrMin= 8.83D-06
 ErrMax= 8.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 7.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04 0.873D-05 0.175D-03 0.288D-02 0.181D-02-0.139D-01
 Coeff-Com: -0.367D-01-0.364D-01 0.112D+00 0.563D-01-0.136D+00-0.179D+00
 Coeff-Com:  0.249D+00 0.980D+00
 Coeff:      0.190D-04 0.873D-05 0.175D-03 0.288D-02 0.181D-02-0.139D-01
 Coeff:     -0.367D-01-0.364D-01 0.112D+00 0.563D-01-0.136D+00-0.179D+00
 Coeff:      0.249D+00 0.980D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=4.33D-03 DE=-9.93D-07 OVMax= 4.54D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  8.62D-01  1.61D-01  9.70D-01  8.33D-01  1.83D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.68D+00  2.07D+00  1.22D+00
 E= -2747.47451315445     Delta-E=       -0.000000293638 Rises=F Damp=F
 DIIS: error= 7.02D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47451315445     IErMin=15 ErrMin= 7.02D-06
 ErrMax= 7.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-08 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-05-0.677D-05 0.607D-03 0.287D-03 0.140D-02-0.249D-03
 Coeff-Com: -0.145D-01-0.414D-01 0.272D-01 0.793D-01-0.583D-02-0.138D+00
 Coeff-Com: -0.153D+00 0.277D+00 0.967D+00
 Coeff:     -0.639D-05-0.677D-05 0.607D-03 0.287D-03 0.140D-02-0.249D-03
 Coeff:     -0.145D-01-0.414D-01 0.272D-01 0.793D-01-0.583D-02-0.138D+00
 Coeff:     -0.153D+00 0.277D+00 0.967D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.64D-06 MaxDP=1.28D-03 DE=-2.94D-07 OVMax= 3.36D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  8.62D-01  1.61D-01  9.70D-01  8.33D-01  1.83D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  1.69D+00  2.23D+00  1.42D+00  1.54D+00
 E= -2747.47451331969     Delta-E=       -0.000000165237 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47451331969     IErMin=16 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.74D-08 BMatP= 8.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-05-0.247D-05-0.103D-04-0.156D-02-0.167D-02 0.364D-02
 Coeff-Com:  0.189D-01 0.431D-01-0.581D-01-0.578D-01 0.652D-01 0.121D+00
 Coeff-Com: -0.138D+00-0.619D+00 0.231D-01 0.160D+01
 Coeff:     -0.703D-05-0.247D-05-0.103D-04-0.156D-02-0.167D-02 0.364D-02
 Coeff:      0.189D-01 0.431D-01-0.581D-01-0.578D-01 0.652D-01 0.121D+00
 Coeff:     -0.138D+00-0.619D+00 0.231D-01 0.160D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.16D-06 MaxDP=5.02D-04 DE=-1.65D-07 OVMax= 5.42D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  8.62D-01  1.61D-01  9.70D-01  8.34D-01  1.83D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.69D+00  2.33D+00  1.66D+00  2.27D+00
                    CP:  2.67D+00
 E= -2747.47451353142     Delta-E=       -0.000000211733 Rises=F Damp=F
 DIIS: error= 4.55D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47451353142     IErMin=17 ErrMin= 4.55D-06
 ErrMax= 4.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-08 BMatP= 5.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-06 0.347D-05-0.589D-03-0.310D-03-0.115D-02-0.440D-03
 Coeff-Com:  0.164D-01 0.521D-01-0.352D-01-0.956D-01 0.199D-01 0.159D+00
 Coeff-Com:  0.143D+00-0.407D+00-0.961D+00 0.284D+00 0.183D+01
 Coeff:      0.874D-06 0.347D-05-0.589D-03-0.310D-03-0.115D-02-0.440D-03
 Coeff:      0.164D-01 0.521D-01-0.352D-01-0.956D-01 0.199D-01 0.159D+00
 Coeff:      0.143D+00-0.407D+00-0.961D+00 0.284D+00 0.183D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=9.58D-06 MaxDP=1.07D-03 DE=-2.12D-07 OVMax= 8.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  8.62D-01  1.61D-01  9.70D-01  8.33D-01  1.83D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.69D+00  2.30D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -2747.47451373988     Delta-E=       -0.000000208452 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47451373988     IErMin=18 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-08 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-05 0.160D-05-0.114D-03 0.471D-03 0.582D-03-0.189D-02
 Coeff-Com: -0.523D-02-0.125D-01 0.197D-01 0.774D-02-0.238D-01-0.248D-01
 Coeff-Com:  0.134D+00 0.246D+00-0.300D+00-0.923D+00 0.563D+00 0.132D+01
 Coeff:      0.340D-05 0.160D-05-0.114D-03 0.471D-03 0.582D-03-0.189D-02
 Coeff:     -0.523D-02-0.125D-01 0.197D-01 0.774D-02-0.238D-01-0.248D-01
 Coeff:      0.134D+00 0.246D+00-0.300D+00-0.923D+00 0.563D+00 0.132D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=8.54D-06 MaxDP=1.25D-03 DE=-2.08D-07 OVMax= 6.29D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.15D-06    CP:  8.61D-01  1.61D-01  9.71D-01  8.33D-01  1.84D+00
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.69D+00  2.20D+00  2.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00
 E= -2747.47451380765     Delta-E=       -0.000000067772 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47451380765     IErMin=19 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05-0.149D-05 0.254D-03 0.177D-03 0.495D-03-0.130D-02
 Coeff-Com: -0.685D-02-0.137D-01 0.147D-01 0.267D-01-0.110D-01-0.499D-01
 Coeff-Com: -0.232D-01 0.142D+00 0.234D+00-0.199D+00-0.382D+00 0.121D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.136D-05-0.149D-05 0.254D-03 0.177D-03 0.495D-03-0.130D-02
 Coeff:     -0.685D-02-0.137D-01 0.147D-01 0.267D-01-0.110D-01-0.499D-01
 Coeff:     -0.232D-01 0.142D+00 0.234D+00-0.199D+00-0.382D+00 0.121D+00
 Coeff:      0.115D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=3.23D-04 DE=-6.78D-08 OVMax= 1.85D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.86D-07    CP:  8.61D-01  1.61D-01  9.71D-01  8.32D-01  1.84D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.70D+00  2.17D+00  2.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00  1.40D+00
 E= -2747.47451381347     Delta-E=       -0.000000005824 Rises=F Damp=F
 DIIS: error= 8.37D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381347     IErMin=20 ErrMin= 8.37D-07
 ErrMax= 8.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-10 BMatP= 2.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-06-0.543D-06 0.384D-04 0.697D-05 0.644D-05 0.776D-04
 Coeff-Com: -0.295D-03 0.605D-03-0.523D-03 0.119D-02 0.106D-02-0.188D-02
 Coeff-Com: -0.178D-01-0.181D-01 0.477D-01 0.943D-01-0.813D-01-0.147D+00
 Coeff-Com:  0.485D-01 0.107D+01
 Coeff:     -0.610D-06-0.543D-06 0.384D-04 0.697D-05 0.644D-05 0.776D-04
 Coeff:     -0.295D-03 0.605D-03-0.523D-03 0.119D-02 0.106D-02-0.188D-02
 Coeff:     -0.178D-01-0.181D-01 0.477D-01 0.943D-01-0.813D-01-0.147D+00
 Coeff:      0.485D-01 0.107D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.01D-07 MaxDP=8.69D-05 DE=-5.82D-09 OVMax= 4.27D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47451381439     Delta-E=       -0.000000000922 Rises=F Damp=F
 DIIS: error= 7.41D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381439     IErMin=20 ErrMin= 7.41D-07
 ErrMax= 7.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-10 BMatP= 5.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-06-0.999D-04-0.775D-04-0.136D-03 0.629D-03 0.262D-02
 Coeff-Com:  0.408D-02-0.545D-02-0.890D-02 0.449D-02 0.169D-01 0.926D-02
 Coeff-Com: -0.483D-01-0.792D-01 0.607D-01 0.127D+00-0.276D-01-0.358D+00
 Coeff-Com: -0.848D-01 0.139D+01
 Coeff:      0.434D-06-0.999D-04-0.775D-04-0.136D-03 0.629D-03 0.262D-02
 Coeff:      0.408D-02-0.545D-02-0.890D-02 0.449D-02 0.169D-01 0.926D-02
 Coeff:     -0.483D-01-0.792D-01 0.607D-01 0.127D+00-0.276D-01-0.358D+00
 Coeff:     -0.848D-01 0.139D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.24D-07 MaxDP=5.82D-05 DE=-9.22D-10 OVMax= 3.43D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.00D+00
 E= -2747.47451381541     Delta-E=       -0.000000001016 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381541     IErMin=20 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-10 BMatP= 3.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-04-0.233D-04 0.734D-05 0.150D-03 0.878D-03-0.984D-04
 Coeff-Com: -0.921D-03-0.253D-02 0.547D-03 0.503D-02 0.173D-01 0.607D-02
 Coeff-Com: -0.545D-01-0.724D-01 0.929D-01 0.124D+00-0.101D+00-0.100D+01
 Coeff-Com:  0.186D+00 0.180D+01
 Coeff:     -0.595D-04-0.233D-04 0.734D-05 0.150D-03 0.878D-03-0.984D-04
 Coeff:     -0.921D-03-0.253D-02 0.547D-03 0.503D-02 0.173D-01 0.607D-02
 Coeff:     -0.545D-01-0.724D-01 0.929D-01 0.124D+00-0.101D+00-0.100D+01
 Coeff:      0.186D+00 0.180D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.12D-07 MaxDP=8.22D-05 DE=-1.02D-09 OVMax= 5.44D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.00D+00  2.54D+00
 E= -2747.47451381664     Delta-E=       -0.000000001227 Rises=F Damp=F
 DIIS: error= 4.02D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381664     IErMin=20 ErrMin= 4.02D-07
 ErrMax= 4.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 2.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-05 0.442D-05-0.343D-03-0.521D-03-0.726D-03 0.181D-02
 Coeff-Com:  0.981D-03-0.243D-02-0.309D-02 0.962D-02 0.269D-01-0.821D-02
 Coeff-Com: -0.834D-01 0.203D-01 0.100D+00 0.824D-01-0.596D+00-0.828D+00
 Coeff-Com:  0.106D+01 0.122D+01
 Coeff:     -0.504D-05 0.442D-05-0.343D-03-0.521D-03-0.726D-03 0.181D-02
 Coeff:      0.981D-03-0.243D-02-0.309D-02 0.962D-02 0.269D-01-0.821D-02
 Coeff:     -0.834D-01 0.203D-01 0.100D+00 0.824D-01-0.596D+00-0.828D+00
 Coeff:      0.106D+01 0.122D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.96D-07 MaxDP=8.86D-05 DE=-1.23D-09 OVMax= 5.87D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  1.00D+00  3.00D+00  1.90D+00
 E= -2747.47451381747     Delta-E=       -0.000000000835 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381747     IErMin=20 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04-0.783D-04 0.534D-04 0.114D-02-0.385D-03-0.119D-02
 Coeff-Com: -0.260D-04 0.165D-02-0.116D-02-0.729D-02-0.370D-02 0.204D-01
 Coeff-Com:  0.808D-02-0.325D-01-0.426D-01 0.277D+00 0.619D-01-0.606D+00
 Coeff-Com: -0.214D-02 0.133D+01
 Coeff:     -0.272D-04-0.783D-04 0.534D-04 0.114D-02-0.385D-03-0.119D-02
 Coeff:     -0.260D-04 0.165D-02-0.116D-02-0.729D-02-0.370D-02 0.204D-01
 Coeff:      0.808D-02-0.325D-01-0.426D-01 0.277D+00 0.619D-01-0.606D+00
 Coeff:     -0.214D-02 0.133D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=6.07D-05 DE=-8.35D-10 OVMax= 2.54D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  3.00D+00  2.41D+00  1.56D+00
 E= -2747.47451381761     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381761     IErMin=20 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-12 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.979D-04 0.151D-03 0.244D-03-0.575D-03-0.231D-03 0.710D-03
 Coeff-Com:  0.801D-03-0.298D-02-0.764D-02 0.213D-02 0.238D-01-0.470D-02
 Coeff-Com: -0.304D-01-0.241D-01 0.237D+00 0.218D+00-0.470D+00-0.320D+00
 Coeff-Com:  0.437D+00 0.941D+00
 Coeff:      0.979D-04 0.151D-03 0.244D-03-0.575D-03-0.231D-03 0.710D-03
 Coeff:      0.801D-03-0.298D-02-0.764D-02 0.213D-02 0.238D-01-0.470D-02
 Coeff:     -0.304D-01-0.241D-01 0.237D+00 0.218D+00-0.470D+00-0.320D+00
 Coeff:      0.437D+00 0.941D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.09D-05 DE=-1.33D-10 OVMax= 8.42D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.02D-08    CP:  1.00D+00  3.00D+00  2.67D+00  1.75D+00  1.34D+00
 E= -2747.47451381761     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381761     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-12 BMatP= 7.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04-0.199D-03 0.933D-04 0.235D-03 0.190D-05-0.364D-03
 Coeff-Com:  0.789D-04 0.149D-02 0.168D-02-0.330D-02-0.394D-02 0.513D-02
 Coeff-Com:  0.135D-01-0.347D-01-0.236D-01 0.793D-01 0.570D-02-0.171D+00
 Coeff-Com:  0.131D-01 0.112D+01
 Coeff:     -0.161D-04-0.199D-03 0.933D-04 0.235D-03 0.190D-05-0.364D-03
 Coeff:      0.789D-04 0.149D-02 0.168D-02-0.330D-02-0.394D-02 0.513D-02
 Coeff:      0.135D-01-0.347D-01-0.236D-01 0.793D-01 0.570D-02-0.171D+00
 Coeff:      0.131D-01 0.112D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=7.00D-06 DE=-7.28D-12 OVMax= 1.55D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  3.00D+00  2.72D+00  1.76D+00  1.32D+00
                    CP:  1.26D+00
 E= -2747.47451381772     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47451381772     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.22D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-04 0.639D-04-0.551D-05-0.713D-04-0.215D-05 0.800D-03
 Coeff-Com:  0.133D-02-0.948D-03-0.499D-02 0.145D-02 0.728D-02 0.395D-02
 Coeff-Com: -0.688D-01-0.517D-01 0.149D+00 0.793D-01-0.194D+00-0.280D+00
 Coeff-Com:  0.377D+00 0.981D+00
 Coeff:     -0.759D-04 0.639D-04-0.551D-05-0.713D-04-0.215D-05 0.800D-03
 Coeff:      0.133D-02-0.948D-03-0.499D-02 0.145D-02 0.728D-02 0.395D-02
 Coeff:     -0.688D-01-0.517D-01 0.149D+00 0.793D-01-0.194D+00-0.280D+00
 Coeff:      0.377D+00 0.981D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.53D-06 DE=-1.07D-10 OVMax= 7.36D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.71D-09    CP:  1.00D+00  3.00D+00  2.71D+00  1.77D+00  1.36D+00
                    CP:  1.36D+00  1.51D+00
 E= -2747.47451381761     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 6.04D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47451381772     IErMin=20 ErrMin= 6.04D-09
 ErrMax= 6.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-13 BMatP= 6.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-04-0.296D-04-0.631D-04 0.992D-06 0.352D-03 0.434D-03
 Coeff-Com: -0.949D-03-0.203D-02 0.203D-02 0.281D-02-0.161D-02-0.230D-01
 Coeff-Com: -0.123D-01 0.416D-01 0.260D-01-0.334D-01-0.835D-01-0.127D+00
 Coeff-Com:  0.219D+00 0.991D+00
 Coeff:      0.257D-04-0.296D-04-0.631D-04 0.992D-06 0.352D-03 0.434D-03
 Coeff:     -0.949D-03-0.203D-02 0.203D-02 0.281D-02-0.161D-02-0.230D-01
 Coeff:     -0.123D-01 0.416D-01 0.260D-01-0.334D-01-0.835D-01-0.127D+00
 Coeff:      0.219D+00 0.991D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=9.62D-09 MaxDP=1.16D-06 DE= 1.11D-10 OVMax= 2.76D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.83D-09    CP:  1.00D+00  3.00D+00  2.71D+00  1.77D+00  1.38D+00
                    CP:  1.37D+00  1.53D+00  9.90D-01
 E= -2747.47451381765     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.51D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47451381772     IErMin=20 ErrMin= 4.51D-09
 ErrMax= 4.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.72D-14 BMatP= 1.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-04 0.939D-05-0.197D-04-0.266D-03-0.444D-03 0.151D-03
 Coeff-Com:  0.169D-02 0.301D-04-0.265D-02-0.314D-02 0.256D-01 0.217D-01
 Coeff-Com: -0.550D-01-0.300D-01 0.718D-01 0.966D-01-0.204D+00-0.316D+00
 Coeff-Com:  0.342D+00 0.105D+01
 Coeff:      0.225D-04 0.939D-05-0.197D-04-0.266D-03-0.444D-03 0.151D-03
 Coeff:      0.169D-02 0.301D-04-0.265D-02-0.314D-02 0.256D-01 0.217D-01
 Coeff:     -0.550D-01-0.300D-01 0.718D-01 0.966D-01-0.204D+00-0.316D+00
 Coeff:      0.342D+00 0.105D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.87D-09 MaxDP=8.77D-07 DE=-4.55D-11 OVMax= 1.84D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47451382     A.U. after   29 cycles
            NFock= 29  Conv=0.79D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739248760276D+03 PE=-9.693484089821D+03 EE= 2.613984286144D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Jul 23 23:25:36 2021, MaxMem=  4294967296 cpu:      3987.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14301286D+03


 **** Warning!!: The largest beta MO coefficient is  0.14229555D+03

 Leave Link  801 at Fri Jul 23 23:25:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 23:25:38 2021, MaxMem=  4294967296 cpu:        22.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 23:25:38 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 23:30:07 2021, MaxMem=  4294967296 cpu:      4255.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.93D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+01 5.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.14D-03 7.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.64D-05 6.18D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.14D-07 4.64D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-09 3.86D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.85D-11 4.61D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.77D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.25D-15 3.86D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-16 1.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 23:47:56 2021, MaxMem=  4294967296 cpu:     17073.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 23 23:47:57 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 23:47:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 23:51:48 2021, MaxMem=  4294967296 cpu:      3686.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.52007474D-01 3.05685932D+00 2.89696693D+00
 Polarizability= 1.44802132D+02-5.62591245D+00 1.23869815D+02
                -9.06496080D-01 2.64421559D+00 1.01258779D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000101682    0.000014082    0.000088394
      2        6           0.000285502    0.000151467   -0.000136359
      3        1          -0.000034013   -0.000006495   -0.000088559
      4        1           0.000066493   -0.000011945    0.000018134
      5        1          -0.000003081   -0.000023863   -0.000015027
      6        7          -0.000345238    0.000204799   -0.000034510
      7        1           0.000044254   -0.000026305    0.000040006
      8        1           0.000167752   -0.000007353    0.000052691
      9        6          -0.000308119    0.000119757    0.000069635
     10        1          -0.000030459   -0.000022829    0.000057403
     11        8           0.000004758    0.000002207    0.000124656
     12        1           0.000039887   -0.000010517   -0.000041213
     13        8          -0.000265315    0.000261545    0.000274178
     14        1           0.001983764   -0.001018448   -0.002033790
     15        6          -0.000951392    0.000596853    0.001208808
     16        7           0.000655035    0.000227896   -0.000645561
     17        1           0.000174829   -0.000093222    0.000064856
     18        1           0.000142121    0.000159427   -0.000182457
     19        8          -0.000942724   -0.000104349   -0.000312341
     20        6           0.000685590   -0.000163015   -0.000226075
     21        1           0.000079176    0.000227070    0.000373957
     22        6           0.000266693    0.000114394    0.000104608
     23        1          -0.000055244    0.000072115   -0.000072026
     24        8          -0.000202137    0.000050320   -0.000083796
     25        1           0.000081625   -0.000020024    0.000090916
     26        1          -0.000082927    0.000013388   -0.000001802
     27       29           0.000209791   -0.002041206    0.000328733
     28       17          -0.001564937    0.001334250    0.000976540
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002041206 RMS     0.000545354
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 23:51:48 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002001299 RMS     0.000403167
 Search for a local minimum.
 Step number  14 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40317D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.22D-03 DEPred=-1.05D-03 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 8.21D-01 DXNew= 5.0454D+00 2.4618D+00
 Trust test= 1.17D+00 RLast= 8.21D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---   -0.00003   0.00184   0.00223   0.00248   0.00273
     Eigenvalues ---    0.00345   0.00465   0.01052   0.01174   0.01243
     Eigenvalues ---    0.01364   0.02159   0.02770   0.03191   0.03385
     Eigenvalues ---    0.03733   0.04344   0.04424   0.04515   0.04616
     Eigenvalues ---    0.04885   0.04959   0.05088   0.05359   0.05538
     Eigenvalues ---    0.05725   0.05989   0.06085   0.06668   0.07557
     Eigenvalues ---    0.08770   0.09234   0.10254   0.11773   0.12799
     Eigenvalues ---    0.13301   0.13626   0.15220   0.16210   0.16412
     Eigenvalues ---    0.16549   0.16678   0.17061   0.17850   0.19192
     Eigenvalues ---    0.20601   0.20781   0.22402   0.22737   0.23138
     Eigenvalues ---    0.26864   0.27236   0.28326   0.31512   0.31580
     Eigenvalues ---    0.31884   0.32777   0.34829   0.34965   0.36133
     Eigenvalues ---    0.36196   0.36448   0.36625   0.36922   0.37579
     Eigenvalues ---    0.40060   0.45048   0.47368   0.47668   0.47961
     Eigenvalues ---    0.48301   0.51895   0.52912   0.56318   0.56449
     Eigenvalues ---    0.87541   0.90384   1.35472
 Eigenvalue     1 is  -3.09D-05 should be greater than     0.000000 Eigenvector:
                          D27       R15       R19       A46       R24
   1                    0.41181  -0.33781  -0.28238  -0.25682   0.18643
                          A47       D40       D41       D26       D61
   1                    0.17566  -0.17539  -0.17350   0.15912   0.15350
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.10175051D-03 EMin=-3.08815397D-05
 Quintic linear search produced a step of  0.60782.
 Iteration  1 RMS(Cart)=  0.15115939 RMS(Int)=  0.03829793
 Iteration  2 RMS(Cart)=  0.09113153 RMS(Int)=  0.00686036
 Iteration  3 RMS(Cart)=  0.01215075 RMS(Int)=  0.00432221
 Iteration  4 RMS(Cart)=  0.00009123 RMS(Int)=  0.00432114
 Iteration  5 RMS(Cart)=  0.00000114 RMS(Int)=  0.00432114
 Iteration  6 RMS(Cart)=  0.00000001 RMS(Int)=  0.00432114
 ITry= 1 IFail=0 DXMaxC= 8.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88990   0.00002  -0.00064   0.00138   0.00074   2.89064
    R2        2.05072  -0.00004   0.00037   0.00118   0.00155   2.05227
    R3        2.05198  -0.00003  -0.00012  -0.00013  -0.00026   2.05172
    R4        2.05056   0.00001  -0.00004  -0.00018  -0.00021   2.05034
    R5        2.78039   0.00001  -0.00141  -0.01576  -0.01717   2.76322
    R6        2.86834   0.00007   0.00141   0.00130   0.00271   2.87105
    R7        2.05876   0.00001   0.00023   0.00131   0.00154   2.06029
    R8        1.91035  -0.00004  -0.00015  -0.00025  -0.00040   1.90994
    R9        1.90614  -0.00001  -0.00026  -0.00087  -0.00114   1.90500
   R10        2.46530   0.00001   0.00094   0.00018   0.00112   2.46641
   R11        2.29066   0.00003  -0.00003   0.00128   0.00125   2.29191
   R12        1.81080  -0.00001  -0.00013   0.00021   0.00008   1.81088
   R13        3.77328   0.00026  -0.00262  -0.02571  -0.02833   3.74494
   R14        2.05637  -0.00200  -0.00471   0.00057   0.00104   2.05741
   R15        5.28304   0.00105   0.22240   0.30124   0.52954   5.81259
   R16        2.05074   0.00002  -0.00010  -0.00036  -0.00047   2.05027
   R17        2.89253   0.00036   0.00048  -0.00021  -0.00119   2.89133
   R18        2.05117  -0.00012  -0.00002  -0.00041  -0.00042   2.05075
   R19        6.79611   0.00086   0.14825   0.27355   0.41145   7.20756
   R20        1.91262   0.00009   0.00068  -0.00004   0.00065   1.91327
   R21        2.78461  -0.00013  -0.00335  -0.00756  -0.01090   2.77371
   R22        1.90792   0.00010   0.00022   0.00048   0.00070   1.90862
   R23        2.28516   0.00117   0.00098   0.00821   0.01024   2.29540
   R24        4.23716  -0.00013  -0.02371  -0.20035  -0.21839   4.01877
   R25        2.86941   0.00093  -0.00007   0.00147  -0.00299   2.86641
   R26        2.05874  -0.00003  -0.00015  -0.00030  -0.00045   2.05829
   R27        2.47646  -0.00017  -0.00104  -0.00848  -0.00951   2.46695
   R28        1.81125  -0.00008   0.00016   0.00058   0.00074   1.81199
   R29        4.14717   0.00044   0.00016   0.01598   0.02124   4.16841
    A1        1.93052   0.00008  -0.00191  -0.00030  -0.00221   1.92830
    A2        1.91404  -0.00001   0.00053  -0.00032   0.00020   1.91424
    A3        1.94284   0.00003   0.00186   0.00283   0.00468   1.94752
    A4        1.91114  -0.00007   0.00165  -0.00428  -0.00264   1.90851
    A5        1.89091  -0.00003  -0.00250  -0.00047  -0.00297   1.88794
    A6        1.87326   0.00000   0.00045   0.00250   0.00293   1.87619
    A7        1.93740   0.00018  -0.00055  -0.00796  -0.00847   1.92893
    A8        1.91842   0.00007  -0.00132  -0.01257  -0.01389   1.90453
    A9        1.91004  -0.00006   0.00066   0.00041   0.00106   1.91110
   A10        1.87715  -0.00014   0.00448   0.00527   0.00965   1.88680
   A11        1.92932  -0.00004  -0.00091   0.01536   0.01444   1.94376
   A12        1.89073  -0.00001  -0.00240  -0.00047  -0.00298   1.88775
   A13        1.92656   0.00002   0.00181   0.00947   0.01121   1.93778
   A14        1.91236   0.00020   0.00113   0.00619   0.00726   1.91962
   A15        1.85729  -0.00001  -0.00183   0.00470   0.00276   1.86005
   A16        2.07693   0.00024  -0.00209  -0.00187  -0.00398   2.07295
   A17        2.12358  -0.00032   0.00407   0.00583   0.00987   2.13346
   A18        2.08240   0.00008  -0.00208  -0.00408  -0.00618   2.07623
   A19        1.99551  -0.00008  -0.00046  -0.00393  -0.00439   1.99112
   A20        2.08220  -0.00031   0.00334   0.02758   0.03092   2.11312
   A21        1.88904   0.00010  -0.00244  -0.00225  -0.00719   1.88184
   A22        1.93370   0.00007   0.00692  -0.00202   0.00040   1.93409
   A23        1.90966  -0.00018  -0.00458  -0.00175  -0.00468   1.90498
   A24        1.91150  -0.00016   0.00157  -0.00335   0.00151   1.91301
   A25        1.88362  -0.00015   0.00186  -0.00063   0.00121   1.88483
   A26        1.63189   0.00048  -0.06542  -0.02284  -0.07714   1.55475
   A27        1.93507   0.00031  -0.00345   0.00975   0.00833   1.94340
   A28        1.49948   0.00043   0.00350  -0.01168  -0.02684   1.47264
   A29        2.53589  -0.00084   0.05765   0.02336   0.08138   2.61727
   A30        1.92293  -0.00006   0.00569   0.01510   0.02050   1.94344
   A31        1.87670  -0.00009   0.00246   0.00481   0.00674   1.88344
   A32        1.93031   0.00007   0.00333   0.01232   0.01537   1.94568
   A33        1.93724  -0.00018   0.00180   0.00491  -0.00201   1.93523
   A34        1.94088  -0.00012  -0.00296  -0.01433  -0.01588   1.92500
   A35        1.92082  -0.00002  -0.00191   0.00653  -0.00535   1.91546
   A36        1.90932   0.00022  -0.00094   0.00765   0.01055   1.91986
   A37        1.87821   0.00021  -0.00799  -0.01861  -0.02647   1.85174
   A38        1.92062  -0.00041   0.00752   0.01229   0.01780   1.93842
   A39        1.89324   0.00011   0.00656   0.00667   0.01898   1.91222
   A40        2.11987   0.00073  -0.00562  -0.00872  -0.02709   2.09278
   A41        2.09441  -0.00060   0.00116  -0.00331   0.00422   2.09863
   A42        2.06875  -0.00013   0.00438   0.01201   0.02257   2.09132
   A43        1.99087  -0.00004  -0.00008   0.00056   0.00047   1.99135
   A44        1.57140   0.00106  -0.06673   0.00073  -0.06809   1.50331
   A45        1.69712  -0.00046   0.01632  -0.00085   0.02236   1.71948
   A46        2.27839   0.00047   0.10522   0.21982   0.32639   2.60478
   A47        1.33909  -0.00016  -0.08408  -0.13844  -0.22628   1.11281
   A48        1.24651   0.00012  -0.05832  -0.10864  -0.17720   1.06931
    D1        1.00035  -0.00004   0.00479  -0.00973  -0.00491   0.99544
    D2       -1.07421  -0.00002   0.00041  -0.00327  -0.00289  -1.07710
    D3        3.13456  -0.00001   0.00373   0.00462   0.00836  -3.14026
    D4       -1.10929   0.00000   0.00362  -0.00399  -0.00034  -1.10963
    D5        3.09934   0.00002  -0.00076   0.00247   0.00167   3.10101
    D6        1.02493   0.00003   0.00256   0.01036   0.01293   1.03786
    D7        3.10357   0.00000   0.00158  -0.00864  -0.00704   3.09654
    D8        1.02902   0.00001  -0.00280  -0.00219  -0.00502   1.02399
    D9       -1.04539   0.00002   0.00053   0.00570   0.00623  -1.03916
   D10        2.55770   0.00001  -0.01125   0.14652   0.13530   2.69300
   D11        0.51785  -0.00011  -0.01076   0.13154   0.12075   0.63861
   D12       -1.62625   0.00011  -0.01037   0.12976   0.11936  -1.50689
   D13        2.61708  -0.00001  -0.00988   0.11479   0.10482   2.72190
   D14        0.43473  -0.00001  -0.01111   0.14091   0.12989   0.56462
   D15       -1.60512  -0.00013  -0.01062   0.12593   0.11535  -1.48978
   D16       -1.26589  -0.00006   0.00312  -0.05398  -0.05089  -1.31679
   D17        1.85060   0.00004  -0.00209  -0.05973  -0.06187   1.78873
   D18        2.90610  -0.00023   0.00181  -0.04017  -0.03834   2.86775
   D19       -0.26059  -0.00013  -0.00340  -0.04592  -0.04932  -0.30992
   D20        0.82034  -0.00009   0.00169  -0.06113  -0.05938   0.76096
   D21       -2.34635   0.00001  -0.00352  -0.06687  -0.07037  -2.41671
   D22       -0.06479   0.00008  -0.00879  -0.01397  -0.02271  -0.08750
   D23        3.10130  -0.00001  -0.00376  -0.00851  -0.01233   3.08897
   D24       -0.02377  -0.00056   0.02910   0.00330   0.03240   0.00863
   D25        3.09265  -0.00045   0.02387  -0.00243   0.02143   3.11408
   D26       -1.40302  -0.00041  -0.07916  -0.09825  -0.17656  -1.57958
   D27        2.59478  -0.00102  -0.17674  -0.32120  -0.49879   2.09599
   D28        0.92309   0.00039   0.01146  -0.04677  -0.03781   0.88528
   D29       -1.15652   0.00022   0.02464  -0.01872   0.00778  -1.14874
   D30        3.04818  -0.00005   0.01834  -0.03554  -0.01884   3.02934
   D31       -1.15948   0.00033   0.00923  -0.04061  -0.03012  -1.18960
   D32        3.04409   0.00015   0.02241  -0.01256   0.01547   3.05956
   D33        0.96560  -0.00012   0.01611  -0.02938  -0.01115   0.95446
   D34        3.04698   0.00042   0.00806  -0.04372  -0.03778   3.00920
   D35        0.96737   0.00025   0.02124  -0.01567   0.00781   0.97518
   D36       -1.11112  -0.00002   0.01494  -0.03249  -0.01881  -1.12993
   D37        0.45095   0.00099  -0.05905  -0.06879  -0.12197   0.32897
   D38       -1.62867   0.00082  -0.04587  -0.04074  -0.07638  -1.70505
   D39        2.57603   0.00055  -0.05217  -0.05757  -0.10300   2.47303
   D40        2.30359   0.00042   0.08495   0.12659   0.20570   2.50929
   D41        0.39515   0.00059   0.08050   0.12919   0.19768   0.59283
   D42       -1.72741  -0.00003   0.04319   0.11084   0.15457  -1.57284
   D43        0.50975   0.00009   0.05758   0.05021   0.11232   0.62207
   D44        2.61467   0.00014   0.04819   0.03777   0.08075   2.69542
   D45       -1.60873   0.00017   0.05563   0.04175   0.09764  -1.51108
   D46        2.58218  -0.00002   0.06617   0.07338   0.14436   2.72654
   D47       -1.59609   0.00003   0.05679   0.06094   0.11279  -1.48330
   D48        0.46370   0.00006   0.06423   0.06492   0.12969   0.59339
   D49       -0.15280  -0.00045   0.03192  -0.03593   0.00751  -0.14529
   D50        2.96953  -0.00062   0.02509  -0.03746  -0.00597   2.96356
   D51       -2.69600   0.00045   0.02651   0.07393   0.11739  -2.57861
   D52       -0.95812   0.00083   0.01699   0.10528   0.12800  -0.83012
   D53        1.80370  -0.00065  -0.05903  -0.03518  -0.09995   1.70375
   D54       -1.31890  -0.00048  -0.05229  -0.03352  -0.08633  -1.40524
   D55       -0.31381  -0.00063  -0.04919  -0.01004  -0.06206  -0.37587
   D56        2.84678  -0.00046  -0.04244  -0.00838  -0.04845   2.79833
   D57       -2.39120  -0.00032  -0.05731  -0.01792  -0.07851  -2.46971
   D58        0.76939  -0.00015  -0.05057  -0.01625  -0.06490   0.70449
   D59       -3.14015   0.00006  -0.01125  -0.00570  -0.01412   3.12891
   D60       -0.01726  -0.00010  -0.01792  -0.00740  -0.02814  -0.04540
   D61        2.01909   0.00113  -0.12829  -0.05504  -0.17395   1.84514
   D62        2.24150   0.00069  -0.10206  -0.04079  -0.13679   2.10472
   D63        0.33864   0.00000  -0.08016  -0.10405  -0.18294   0.15570
   D64        0.56105  -0.00044  -0.05392  -0.08980  -0.14578   0.41527
         Item               Value     Threshold  Converged?
 Maximum Force            0.002001     0.000450     NO 
 RMS     Force            0.000403     0.000300     NO 
 Maximum Displacement     0.854107     0.001800     NO 
 RMS     Displacement     0.220964     0.001200     NO 
 Predicted change in Energy=-1.477318D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 23:51:49 2021, MaxMem=  4294967296 cpu:        12.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.953812   -0.882361   -1.506420
      2          6           0       -2.987636    0.299388   -0.535757
      3          1           0       -1.944894   -1.274993   -1.592148
      4          1           0       -3.299500   -0.562081   -2.484539
      5          1           0       -3.603331   -1.687134   -1.178272
      6          7           0       -2.059542    1.343734   -0.967155
      7          1           0       -2.348944    2.249818   -0.625438
      8          1           0       -2.052891    1.404599   -1.973376
      9          6           0       -2.556933   -0.175463    0.841655
     10          1           0       -4.006660    0.679706   -0.460817
     11          8           0       -3.397184   -0.872350    1.557054
     12          1           0       -4.266152   -0.961448    1.163035
     13          8           0       -1.447777    0.039675    1.282609
     14          1           0        2.464405    0.623759    1.468072
     15          6           0        3.190166    0.534678    0.661426
     16          7           0        1.513288    1.533956   -0.836144
     17          1           0        3.823583    1.415198    0.685913
     18          1           0        1.844258    2.384086   -0.397047
     19          8           0        0.501069   -0.836634   -0.538275
     20          6           0        2.487491    0.445232   -0.694755
     21          1           0        3.816111   -0.333627    0.840074
     22          6           0        1.692248   -0.843880   -0.775909
     23          1           0        1.325729    1.738593   -1.807247
     24          8           0        2.298175   -1.963389   -1.065317
     25          1           0        3.222897    0.471243   -1.497786
     26          1           0        3.234426   -1.865927   -1.247952
     27         29           0       -0.107063    1.050744    0.230224
     28         17           0        0.219586    2.719969    1.634741
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529660   0.000000
     3  H    1.086013   2.163781   0.000000
     4  H    1.085725   2.153402   1.771881   0.000000
     5  H    1.084995   2.176735   1.758284   1.750540   0.000000
     6  N    2.458867   1.462231   2.694716   2.733511   3.407934
     7  H    3.309462   2.054299   3.677237   3.502368   4.168776
     8  H    2.501978   2.040095   2.708729   2.383936   3.548924
     9  C    2.484084   1.519294   2.739882   3.429934   2.731337
    10  H    2.154490   1.090261   3.058045   2.477410   2.505862
    11  O    3.095408   2.433220   3.491238   4.054662   2.861534
    12  H    2.975648   2.471884   3.616294   3.794564   2.539227
    13  O    3.301056   2.396888   3.199954   4.240565   3.699218
    14  H    6.361845   5.817671   5.693165   7.088861   7.011475
    15  C    6.667534   6.297130   5.892567   7.294912   7.380551
    16  N    5.122776   4.676826   4.518934   5.502136   6.055762
    17  H    7.484529   7.009294   6.760327   8.043612   8.261882
    18  H    5.909472   5.264257   5.401370   6.284566   6.845536
    19  O    3.588258   3.669007   2.699175   4.278744   4.240170
    20  C    5.659424   5.479376   4.838443   6.140624   6.471389
    21  H    7.186028   6.970265   6.323849   7.857300   7.807293
    22  C    4.703297   4.823489   3.752454   5.283595   5.377372
    23  H    5.027362   4.721558   4.452521   5.210044   6.035465
    24  O    5.380200   5.774113   4.330713   5.942375   5.909048
    25  H    6.323294   6.286950   5.455668   6.677057   7.166454
    26  H    6.271243   6.626451   5.224273   6.776529   6.840448
    27  Cu   3.854452   3.073916   3.479614   4.490300   4.658725
    28  Cl   5.737084   4.566897   5.572927   6.334373   6.476904
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010698   0.000000
     8  H    1.008082   1.618326   0.000000
     9  C    2.413949   2.842113   3.267270   0.000000
    10  H    2.118627   2.289186   2.574979   2.128252   0.000000
    11  O    3.615515   3.950951   4.410845   1.305171   2.617660
    12  H    3.836757   4.145667   4.509300   1.908531   2.323278
    13  O    2.671379   3.055728   3.581985   1.212828   3.161812
    14  H    5.187947   5.495014   5.732298   5.122986   6.752661
    15  C    5.555743   5.939652   5.931997   5.793610   7.285243
    16  N    3.580288   3.933661   3.745352   4.722692   5.598253
    17  H    6.111375   6.365243   6.450184   6.577646   7.947870
    18  H    4.080075   4.201563   4.316477   5.239862   6.094441
    19  O    3.390380   4.201947   3.688544   3.419464   4.756565
    20  C    4.642954   5.162600   4.813556   5.309616   6.502592
    21  H    6.372043   6.843232   6.736625   6.375007   7.994681
    22  C    4.347202   5.091644   4.529421   4.595523   5.907466
    23  H    3.510232   3.893744   3.399150   5.074973   5.600757
    24  O    5.471416   6.288109   5.576709   5.514099   6.863113
    25  H    5.380239   5.913521   5.378780   6.268783   7.306521
    26  H    6.197328   6.964258   6.259257   6.384666   7.715773
    27  Cu   2.309055   2.682529   2.960964   2.807008   3.977696
    28  Cl   3.722675   3.453520   4.462383   4.089201   5.139571
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958277   0.000000
    13  O    2.169631   2.993290   0.000000
    14  H    6.050165   6.921440   3.959889   0.000000
    15  C    6.795223   7.621462   4.705466   1.088734   0.000000
    16  N    5.969124   6.604975   3.935721   2.653770   2.460324
    17  H    7.624384   8.445111   5.480451   1.756562   1.084957
    18  H    6.472681   7.138877   4.376642   2.638560   2.520346
    19  O    4.425840   5.063244   2.807408   3.164311   3.248233
    20  C    6.437085   7.144356   4.422757   2.170306   1.530027
    21  H    7.268832   8.113042   5.295631   1.771463   1.085208
    22  C    5.598736   6.267046   3.857191   2.790276   2.492009
    23  H    6.359359   6.883454   4.486186   3.642410   3.319621
    24  O    6.364300   7.004272   4.853573   3.624780   3.165063
    25  H    7.413687   8.075793   5.452709   3.065107   2.160391
    26  H    7.268666   7.930297   5.653147   3.764074   3.067668
    27  Cu   4.035302   4.713499   1.981738   2.885660   3.365112
    28  Cl   5.098217   5.822129   3.176173   3.075888   3.814077
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.769156   0.000000
    18  H    1.012457   2.455458   0.000000
    19  O    2.594805   4.196246   3.492440   0.000000
    20  C    1.467782   2.152259   2.064348   2.369290   0.000000
    21  H    3.405961   1.755623   3.578357   3.625240   2.174294
    22  C    2.385322   3.432629   3.253676   1.214673   1.516841
    23  H    1.009997   3.543967   1.635297   2.986997   2.064004
    24  O    3.591655   4.099820   4.421896   2.185621   2.444301
    25  H    2.118936   2.453653   2.602161   3.168524   1.089200
    26  H    3.832898   3.853922   4.551837   3.005715   2.491063
    27  Cu   1.999043   3.973721   2.445184   2.126644   2.820273
    28  Cl   3.030770   3.948607   2.623078   4.177399   3.967918
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.717086   0.000000
    23  H    4.183828   2.804846   0.000000
    24  O    2.931001   1.305452   3.898818   0.000000
    25  H    2.542697   2.143254   2.302431   2.639994   0.000000
    26  H    2.654459   1.909376   4.116856   0.958864   2.350513
    27  Cu   4.204724   2.799897   2.584050   4.067996   3.796113
    28  Cl   4.784448   4.547636   3.746189   5.791778   4.887675
                   26         27         28
    26  H    0.000000
    27  Cu   4.675203   0.000000
    28  Cl   6.199163   2.205829   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.50D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.755887    1.891497    0.883214
      2          6           0       -2.752722    0.374733    0.685031
      3          1           0       -1.778859    2.306724    0.654248
      4          1           0       -3.014120    2.125302    1.911538
      5          1           0       -3.487438    2.375903    0.244937
      6          7           0       -1.718279   -0.247799    1.509956
      7          1           0       -1.953411   -1.207285    1.723524
      8          1           0       -1.645356    0.233688    2.392612
      9          6           0       -2.446822    0.063612   -0.770263
     10          1           0       -3.740148   -0.024717    0.917624
     11          8           0       -3.382969    0.244515   -1.661539
     12          1           0       -4.230652    0.496736   -1.292606
     13          8           0       -1.352815   -0.311453   -1.135540
     14          1           0        2.575272   -0.760899   -1.356566
     15          6           0        3.339231   -0.231587   -0.789525
     16          7           0        1.843535   -0.347085    1.160538
     17          1           0        4.039413   -0.967511   -0.408351
     18          1           0        2.215081   -1.287918    1.203612
     19          8           0        0.625798    1.467047   -0.239124
     20          6           0        2.715627    0.536535    0.377560
     21          1           0        3.880503    0.432700   -1.455426
     22          6           0        1.824718    1.642798   -0.154670
     23          1           0        1.732790   -0.013178    2.107288
     24          8           0        2.354209    2.767093   -0.554424
     25          1           0        3.498312    0.966745    1.001001
     26          1           0        3.304672    2.815613   -0.437438
     27         29           0        0.127280   -0.561788    0.158268
     28         17           0        0.502199   -2.708177   -0.185429
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6919342      0.4083173      0.3150867
 Leave Link  202 at Fri Jul 23 23:51:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1598.8727837011 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Fri Jul 23 23:51:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.69D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul 23 23:51:50 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 23:51:51 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998153   -0.054492    0.008263    0.025535 Ang=  -6.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04210395554    
 Leave Link  401 at Fri Jul 23 23:51:56 2021, MaxMem=  4294967296 cpu:        72.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.32753448433    
 DIIS: error= 3.56D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.32753448433     IErMin= 1 ErrMin= 3.56D-02
 ErrMax= 3.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D+00 BMatP= 2.13D+00
 IDIUse=3 WtCom= 6.44D-01 WtEn= 3.56D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.67D-02 MaxDP=1.34D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.71D-02    CP:  1.52D+00
 E= -2745.47634259019     Delta-E=        1.851191894144 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.14D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.32753448433     IErMin= 1 ErrMin= 3.56D-02
 ErrMax= 6.14D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 2.13D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.886D+00 0.114D+00
 Coeff:      0.886D+00 0.114D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.382 Goal=   None    Shift=    0.000
 RMSDP=1.46D-01 MaxDP=2.27D+01 DE= 1.85D+00 OVMax= 4.16D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.57D-02    CP:  1.43D+00  3.75D-01
 E= -2747.37863540897     Delta-E=       -1.902292818784 Rises=F Damp=F
 DIIS: error= 1.65D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.37863540897     IErMin= 3 ErrMin= 1.65D-02
 ErrMax= 1.65D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.69D-01 BMatP= 2.13D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-01 0.155D+00 0.769D+00
 Coeff:      0.762D-01 0.155D+00 0.769D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=2.78D-02 MaxDP=4.85D+00 DE=-1.90D+00 OVMax= 7.39D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.26D-03    CP:  1.20D+00  3.79D-01  5.72D-01
 E= -2747.46796513841     Delta-E=       -0.089329729441 Rises=F Damp=F
 DIIS: error= 2.76D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.46796513841     IErMin= 4 ErrMin= 2.76D-03
 ErrMax= 2.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-02 BMatP= 8.69D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.982D-03 0.188D-01 0.176D+00 0.806D+00
 Coeff:     -0.982D-03 0.188D-01 0.176D+00 0.806D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=4.31D-03 MaxDP=5.59D-01 DE=-8.93D-02 OVMax= 1.92D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.57D-03    CP:  1.23D+00  3.76D-01  6.23D-01  9.69D-01
 E= -2747.47187245073     Delta-E=       -0.003907312321 Rises=F Damp=F
 DIIS: error= 1.40D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47187245073     IErMin= 5 ErrMin= 1.40D-03
 ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-02 BMatP= 3.16D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-02-0.376D-02 0.420D-01 0.389D+00 0.575D+00
 Coeff:     -0.256D-02-0.376D-02 0.420D-01 0.389D+00 0.575D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.22D-03 MaxDP=1.53D-01 DE=-3.91D-03 OVMax= 1.67D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.03D-04    CP:  1.22D+00  3.79D-01  6.10D-01  1.02D+00  9.52D-01
 E= -2747.47408077056     Delta-E=       -0.002208319831 Rises=F Damp=F
 DIIS: error= 5.42D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47408077056     IErMin= 6 ErrMin= 5.42D-04
 ErrMax= 5.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-03 BMatP= 1.08D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02-0.320D-02 0.228D-01 0.707D-01 0.231D+00 0.680D+00
 Coeff:     -0.139D-02-0.320D-02 0.228D-01 0.707D-01 0.231D+00 0.680D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.92D-01 DE=-2.21D-03 OVMax= 7.04D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.34D-04    CP:  1.23D+00  3.81D-01  6.29D-01  1.00D+00  9.93D-01
                    CP:  1.12D+00
 E= -2747.47458030209     Delta-E=       -0.000499531527 Rises=F Damp=F
 DIIS: error= 4.54D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47458030209     IErMin= 7 ErrMin= 4.54D-04
 ErrMax= 4.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-04 BMatP= 1.92D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-04-0.459D-03 0.773D-02-0.998D-01-0.925D-01 0.194D+00
 Coeff-Com:  0.991D+00
 Coeff:     -0.423D-04-0.459D-03 0.773D-02-0.998D-01-0.925D-01 0.194D+00
 Coeff:      0.991D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=2.49D-01 DE=-5.00D-04 OVMax= 1.01D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  1.24D+00  3.85D-01  6.51D-01  9.97D-01  1.04D+00
                    CP:  1.34D+00  1.75D+00
 E= -2747.47494504960     Delta-E=       -0.000364747511 Rises=F Damp=F
 DIIS: error= 4.06D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47494504960     IErMin= 8 ErrMin= 4.06D-04
 ErrMax= 4.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-04 BMatP= 5.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03 0.329D-03-0.369D-02-0.243D-01-0.512D-01-0.140D+00
 Coeff-Com:  0.123D+00 0.110D+01
 Coeff:      0.192D-03 0.329D-03-0.369D-02-0.243D-01-0.512D-01-0.140D+00
 Coeff:      0.123D+00 0.110D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=6.61D-04 MaxDP=1.36D-01 DE=-3.65D-04 OVMax= 8.80D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.24D-04    CP:  1.24D+00  3.90D-01  6.59D-01  1.00D+00  1.07D+00
                    CP:  1.52D+00  2.15D+00  1.63D+00
 E= -2747.47518715158     Delta-E=       -0.000242101978 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47518715158     IErMin= 9 ErrMin= 3.43D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.15D-05 BMatP= 1.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03 0.360D-03-0.313D-02 0.219D-01 0.138D-01-0.111D+00
 Coeff-Com: -0.285D+00 0.303D+00 0.106D+01
 Coeff:      0.108D-03 0.360D-03-0.313D-02 0.219D-01 0.138D-01-0.111D+00
 Coeff:     -0.285D+00 0.303D+00 0.106D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=5.26D-04 MaxDP=1.13D-01 DE=-2.42D-04 OVMax= 8.23D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.06D-05    CP:  1.24D+00  3.93D-01  6.65D-01  1.00D+00  1.08D+00
                    CP:  1.65D+00  2.48D+00  2.22D+00  2.15D+00
 E= -2747.47538761403     Delta-E=       -0.000200462454 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47538761403     IErMin=10 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-05 BMatP= 8.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-03-0.228D-03 0.322D-02 0.181D-01 0.424D-01 0.134D+00
 Coeff-Com: -0.101D+00-0.116D+01 0.784D-01 0.199D+01
 Coeff:     -0.191D-03-0.228D-03 0.322D-02 0.181D-01 0.424D-01 0.134D+00
 Coeff:     -0.101D+00-0.116D+01 0.784D-01 0.199D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.19D-03 MaxDP=2.68D-01 DE=-2.00D-04 OVMax= 1.84D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.12D-04    CP:  1.25D+00  4.01D-01  6.76D-01  1.01D+00  1.11D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47570224189     Delta-E=       -0.000314627855 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47570224189     IErMin=11 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-05 BMatP= 5.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-03-0.318D-03 0.193D-02-0.542D-02 0.397D-02 0.131D+00
 Coeff-Com:  0.192D+00-0.552D+00-0.733D+00 0.557D+00 0.140D+01
 Coeff:     -0.225D-03-0.318D-03 0.193D-02-0.542D-02 0.397D-02 0.131D+00
 Coeff:      0.192D+00-0.552D+00-0.733D+00 0.557D+00 0.140D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=9.70D-04 MaxDP=2.21D-01 DE=-3.15D-04 OVMax= 1.66D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.51D-04    CP:  1.26D+00  4.08D-01  6.81D-01  1.03D+00  1.12D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00
 E= -2747.47586857251     Delta-E=       -0.000166330627 Rises=F Damp=F
 DIIS: error= 8.90D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47586857251     IErMin=12 ErrMin= 8.90D-05
 ErrMax= 8.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-05 BMatP= 3.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-04-0.748D-05-0.927D-03-0.963D-02-0.179D-01 0.624D-02
 Coeff-Com:  0.172D+00 0.304D+00-0.422D+00-0.768D+00 0.639D+00 0.110D+01
 Coeff:     -0.725D-04-0.748D-05-0.927D-03-0.963D-02-0.179D-01 0.624D-02
 Coeff:      0.172D+00 0.304D+00-0.422D+00-0.768D+00 0.639D+00 0.110D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.36D-04 MaxDP=1.74D-01 DE=-1.66D-04 OVMax= 1.09D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.18D-04    CP:  1.26D+00  4.13D-01  6.84D-01  1.04D+00  1.13D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00
 E= -2747.47592439152     Delta-E=       -0.000055819010 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47592439152     IErMin=13 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-06 BMatP= 1.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-05 0.796D-04-0.136D-02-0.885D-03-0.685D-02-0.372D-01
 Coeff-Com:  0.228D-01 0.296D+00 0.428D-01-0.518D+00-0.168D+00 0.486D+00
 Coeff-Com:  0.884D+00
 Coeff:      0.303D-05 0.796D-04-0.136D-02-0.885D-03-0.685D-02-0.372D-01
 Coeff:      0.228D-01 0.296D+00 0.428D-01-0.518D+00-0.168D+00 0.486D+00
 Coeff:      0.884D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=7.31D-02 DE=-5.58D-05 OVMax= 3.90D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.60D-05    CP:  1.26D+00  4.15D-01  6.85D-01  1.04D+00  1.14D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00  1.59D+00
 E= -2747.47593333558     Delta-E=       -0.000008944055 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47593333558     IErMin=14 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.90D-07 BMatP= 4.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.179D-04-0.185D-03 0.225D-02 0.361D-02-0.501D-02
 Coeff-Com: -0.309D-01-0.472D-01 0.101D+00 0.106D+00-0.185D+00-0.175D+00
 Coeff-Com:  0.270D+00 0.961D+00
 Coeff:      0.115D-04 0.179D-04-0.185D-03 0.225D-02 0.361D-02-0.501D-02
 Coeff:     -0.309D-01-0.472D-01 0.101D+00 0.106D+00-0.185D+00-0.175D+00
 Coeff:      0.270D+00 0.961D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=2.39D-02 DE=-8.94D-06 OVMax= 1.40D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  1.26D+00  4.15D-01  6.85D-01  1.05D+00  1.14D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  1.83D+00  1.51D+00
 E= -2747.47593481420     Delta-E=       -0.000001478626 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47593481420     IErMin=15 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-07 BMatP= 8.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-05-0.467D-05 0.212D-03 0.604D-03 0.191D-02 0.602D-02
 Coeff-Com: -0.112D-01-0.733D-01 0.162D-01 0.131D+00-0.224D-01-0.138D+00
 Coeff-Com: -0.661D-01 0.333D+00 0.822D+00
 Coeff:      0.352D-05-0.467D-05 0.212D-03 0.604D-03 0.191D-02 0.602D-02
 Coeff:     -0.112D-01-0.733D-01 0.162D-01 0.131D+00-0.224D-01-0.138D+00
 Coeff:     -0.661D-01 0.333D+00 0.822D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.40D-05 MaxDP=8.11D-03 DE=-1.48D-06 OVMax= 4.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.40D-06    CP:  1.26D+00  4.15D-01  6.85D-01  1.05D+00  1.14D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.88D+00  1.68D+00  1.22D+00
 E= -2747.47593519368     Delta-E=       -0.000000379478 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47593519368     IErMin=16 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-07 BMatP= 2.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05-0.735D-05 0.860D-04-0.350D-03-0.561D-03 0.169D-02
 Coeff-Com:  0.499D-02 0.402D-02-0.203D-01-0.796D-02 0.358D-01 0.245D-01
 Coeff-Com: -0.726D-01-0.197D+00 0.639D-01 0.116D+01
 Coeff:     -0.197D-05-0.735D-05 0.860D-04-0.350D-03-0.561D-03 0.169D-02
 Coeff:      0.499D-02 0.402D-02-0.203D-01-0.796D-02 0.358D-01 0.245D-01
 Coeff:     -0.726D-01-0.197D+00 0.639D-01 0.116D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=3.40D-03 DE=-3.79D-07 OVMax= 4.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  1.26D+00  4.15D-01  6.85D-01  1.05D+00  1.14D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  1.89D+00  1.77D+00  1.32D+00
                    CP:  1.80D+00
 E= -2747.47593554265     Delta-E=       -0.000000348968 Rises=F Damp=F
 DIIS: error= 9.68D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47593554265     IErMin=17 ErrMin= 9.68D-06
 ErrMax= 9.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-07 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-05 0.943D-06-0.229D-03-0.402D-03-0.158D-02-0.521D-02
 Coeff-Com:  0.108D-01 0.657D-01-0.134D-01-0.119D+00 0.173D-01 0.127D+00
 Coeff-Com:  0.642D-01-0.310D+00-0.794D+00-0.716D-01 0.203D+01
 Coeff:     -0.295D-05 0.943D-06-0.229D-03-0.402D-03-0.158D-02-0.521D-02
 Coeff:      0.108D-01 0.657D-01-0.134D-01-0.119D+00 0.173D-01 0.127D+00
 Coeff:      0.642D-01-0.310D+00-0.794D+00-0.716D-01 0.203D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=2.79D-03 DE=-3.49D-07 OVMax= 1.04D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  1.26D+00  4.15D-01  6.85D-01  1.05D+00  1.14D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  1.90D+00  1.84D+00  1.38D+00
                    CP:  2.97D+00  3.00D+00
 E= -2747.47593608892     Delta-E=       -0.000000546272 Rises=F Damp=F
 DIIS: error= 6.26D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47593608892     IErMin=18 ErrMin= 6.26D-06
 ErrMax= 6.26D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-06 0.603D-05-0.225D-03 0.868D-04-0.198D-03-0.348D-02
 Coeff-Com:  0.504D-03 0.204D-01 0.119D-01-0.405D-01-0.214D-01 0.279D-01
 Coeff-Com:  0.924D-01 0.707D-01-0.338D+00-0.113D+01 0.747D+00 0.157D+01
 Coeff:      0.225D-06 0.603D-05-0.225D-03 0.868D-04-0.198D-03-0.348D-02
 Coeff:      0.504D-03 0.204D-01 0.119D-01-0.405D-01-0.214D-01 0.279D-01
 Coeff:      0.924D-01 0.707D-01-0.338D+00-0.113D+01 0.747D+00 0.157D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=4.04D-03 DE=-5.46D-07 OVMax= 1.23D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.72D-06    CP:  1.26D+00  4.15D-01  6.86D-01  1.05D+00  1.14D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  1.92D+00  1.82D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00
 E= -2747.47593640275     Delta-E=       -0.000000313825 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47593640275     IErMin=19 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.37D-09 BMatP= 4.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.782D-07-0.102D-05 0.536D-04 0.116D-03 0.482D-03 0.105D-02
 Coeff-Com: -0.329D-02-0.171D-01 0.429D-02 0.300D-01-0.505D-02-0.318D-01
 Coeff-Com: -0.852D-02 0.959D-01 0.184D+00-0.131D+00-0.455D+00 0.199D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.782D-07-0.102D-05 0.536D-04 0.116D-03 0.482D-03 0.105D-02
 Coeff:     -0.329D-02-0.171D-01 0.429D-02 0.300D-01-0.505D-02-0.318D-01
 Coeff:     -0.852D-02 0.959D-01 0.184D+00-0.131D+00-0.455D+00 0.199D+00
 Coeff:      0.114D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.63D-03 DE=-3.14D-07 OVMax= 3.50D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  1.26D+00  4.15D-01  6.86D-01  1.05D+00  1.14D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  1.92D+00  1.79D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00  1.34D+00
 E= -2747.47593642918     Delta-E=       -0.000000026437 Rises=F Damp=F
 DIIS: error= 9.41D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593642918     IErMin=20 ErrMin= 9.41D-07
 ErrMax= 9.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-09 BMatP= 7.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-06-0.177D-05 0.557D-04 0.257D-04 0.126D-03 0.778D-03
 Coeff-Com: -0.571D-03-0.538D-02-0.155D-02 0.107D-01 0.277D-02-0.916D-02
 Coeff-Com: -0.171D-01 0.138D-02 0.713D-01 0.142D+00-0.153D+00-0.197D+00
 Coeff-Com:  0.119D+00 0.104D+01
 Coeff:     -0.152D-06-0.177D-05 0.557D-04 0.257D-04 0.126D-03 0.778D-03
 Coeff:     -0.571D-03-0.538D-02-0.155D-02 0.107D-01 0.277D-02-0.916D-02
 Coeff:     -0.171D-01 0.138D-02 0.713D-01 0.142D+00-0.153D+00-0.197D+00
 Coeff:      0.119D+00 0.104D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=4.03D-04 DE=-2.64D-08 OVMax= 7.14D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47593643086     Delta-E=       -0.000000001683 Rises=F Damp=F
 DIIS: error= 8.11D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643086     IErMin=20 ErrMin= 8.11D-07
 ErrMax= 8.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-06-0.100D-04-0.207D-04-0.843D-04-0.268D-03 0.640D-03
 Coeff-Com:  0.372D-02-0.716D-03-0.656D-02 0.826D-03 0.655D-02 0.274D-02
 Coeff-Com: -0.195D-01-0.373D-01 0.268D-01 0.897D-01-0.391D-01-0.230D+00
 Coeff-Com: -0.207D-01 0.122D+01
 Coeff:     -0.104D-06-0.100D-04-0.207D-04-0.843D-04-0.268D-03 0.640D-03
 Coeff:      0.372D-02-0.716D-03-0.656D-02 0.826D-03 0.655D-02 0.274D-02
 Coeff:     -0.195D-01-0.373D-01 0.268D-01 0.897D-01-0.391D-01-0.230D+00
 Coeff:     -0.207D-01 0.122D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=8.77D-07 MaxDP=1.91D-04 DE=-1.68D-09 OVMax= 3.87D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.88D-07    CP:  1.00D+00
 E= -2747.47593643192     Delta-E=       -0.000000001059 Rises=F Damp=F
 DIIS: error= 6.77D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643192     IErMin=20 ErrMin= 6.77D-07
 ErrMax= 6.77D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-10 BMatP= 5.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-04-0.171D-04-0.339D-04-0.195D-03 0.242D-03 0.141D-02
 Coeff-Com:  0.348D-03-0.310D-02-0.536D-03 0.260D-02 0.499D-02-0.896D-04
 Coeff-Com: -0.170D-01-0.389D-01 0.340D-01 0.557D-01-0.138D-01-0.267D+00
 Coeff-Com: -0.142D+00 0.138D+01
 Coeff:     -0.195D-04-0.171D-04-0.339D-04-0.195D-03 0.242D-03 0.141D-02
 Coeff:      0.348D-03-0.310D-02-0.536D-03 0.260D-02 0.499D-02-0.896D-04
 Coeff:     -0.170D-01-0.389D-01 0.340D-01 0.557D-01-0.138D-01-0.267D+00
 Coeff:     -0.142D+00 0.138D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=1.18D-04 DE=-1.06D-09 OVMax= 3.03D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.60D-07    CP:  1.00D+00  1.18D+00
 E= -2747.47593643278     Delta-E=       -0.000000000861 Rises=F Damp=F
 DIIS: error= 5.63D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643278     IErMin=20 ErrMin= 5.63D-07
 ErrMax= 5.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-10 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04 0.466D-04 0.587D-04-0.441D-03-0.166D-02 0.830D-03
 Coeff-Com:  0.296D-02-0.962D-03-0.336D-02 0.249D-03 0.120D-01 0.161D-01
 Coeff-Com: -0.311D-01-0.412D-01 0.446D-01 0.139D+00-0.733D-01-0.969D+00
 Coeff-Com:  0.541D+00 0.136D+01
 Coeff:      0.112D-04 0.466D-04 0.587D-04-0.441D-03-0.166D-02 0.830D-03
 Coeff:      0.296D-02-0.962D-03-0.336D-02 0.249D-03 0.120D-01 0.161D-01
 Coeff:     -0.311D-01-0.412D-01 0.446D-01 0.139D+00-0.733D-01-0.969D+00
 Coeff:      0.541D+00 0.136D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.75D-07 MaxDP=1.22D-04 DE=-8.61D-10 OVMax= 3.95D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  1.00D+00  1.49D+00  1.86D+00
 E= -2747.47593643368     Delta-E=       -0.000000000898 Rises=F Damp=F
 DIIS: error= 4.00D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643368     IErMin=20 ErrMin= 4.00D-07
 ErrMax= 4.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-10 BMatP= 2.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.107D-03-0.163D-03 0.582D-03 0.340D-03-0.435D-03
 Coeff-Com: -0.523D-03-0.101D-04 0.529D-03 0.368D-03-0.317D-02-0.608D-02
 Coeff-Com:  0.520D-02 0.566D-02 0.105D-01 0.433D-01-0.156D+00-0.477D+00
 Coeff-Com:  0.377D+00 0.120D+01
 Coeff:     -0.113D-04-0.107D-03-0.163D-03 0.582D-03 0.340D-03-0.435D-03
 Coeff:     -0.523D-03-0.101D-04 0.529D-03 0.368D-03-0.317D-02-0.608D-02
 Coeff:      0.520D-02 0.566D-02 0.105D-01 0.433D-01-0.156D+00-0.477D+00
 Coeff:      0.377D+00 0.120D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=4.25D-05 DE=-8.98D-10 OVMax= 3.22D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  1.79D+00  2.35D+00  1.50D+00
 E= -2747.47593643416     Delta-E=       -0.000000000475 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643416     IErMin=20 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-05 0.200D-03 0.582D-03-0.429D-03-0.128D-02 0.494D-03
 Coeff-Com:  0.151D-02 0.229D-03-0.454D-02-0.622D-02 0.124D-01 0.162D-01
 Coeff-Com: -0.190D-01-0.684D-01 0.433D-01 0.656D+00-0.362D+00-0.108D+01
 Coeff-Com: -0.101D-01 0.182D+01
 Coeff:      0.362D-05 0.200D-03 0.582D-03-0.429D-03-0.128D-02 0.494D-03
 Coeff:      0.151D-02 0.229D-03-0.454D-02-0.622D-02 0.124D-01 0.162D-01
 Coeff:     -0.190D-01-0.684D-01 0.433D-01 0.656D+00-0.362D+00-0.108D+01
 Coeff:     -0.101D-01 0.182D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.28D-07 MaxDP=1.35D-04 DE=-4.75D-10 OVMax= 3.83D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.79D+00  3.00D+00  2.15D+00  2.14D+00
 E= -2747.47593643439     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643439     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-11 BMatP= 5.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.234D-03-0.223D-03-0.573D-03 0.383D-03 0.701D-03
 Coeff-Com: -0.224D-03-0.244D-02-0.177D-02 0.772D-02 0.485D-02-0.925D-02
 Coeff-Com: -0.252D-01 0.668D-02 0.155D+00 0.927D-01-0.257D+00-0.408D+00
 Coeff-Com:  0.164D+00 0.127D+01
 Coeff:      0.106D-03 0.234D-03-0.223D-03-0.573D-03 0.383D-03 0.701D-03
 Coeff:     -0.224D-03-0.244D-02-0.177D-02 0.772D-02 0.485D-02-0.925D-02
 Coeff:     -0.252D-01 0.668D-02 0.155D+00 0.927D-01-0.257D+00-0.408D+00
 Coeff:      0.164D+00 0.127D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=6.52D-05 DE=-2.33D-10 OVMax= 1.71D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.00D+00  1.78D+00  3.00D+00  2.49D+00  2.81D+00
                    CP:  1.54D+00
 E= -2747.47593643463     Delta-E=       -0.000000000238 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47593643463     IErMin=20 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-12 BMatP= 1.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03 0.734D-04 0.115D-03-0.535D-04-0.173D-03 0.161D-03
 Coeff-Com:  0.840D-03 0.428D-03-0.463D-02-0.145D-02 0.720D-02 0.135D-01
 Coeff-Com: -0.236D-01-0.172D+00 0.186D+00 0.274D+00-0.150D+00-0.564D+00
 Coeff-Com:  0.332D+00 0.110D+01
 Coeff:     -0.106D-03 0.734D-04 0.115D-03-0.535D-04-0.173D-03 0.161D-03
 Coeff:      0.840D-03 0.428D-03-0.463D-02-0.145D-02 0.720D-02 0.135D-01
 Coeff:     -0.236D-01-0.172D+00 0.186D+00 0.274D+00-0.150D+00-0.564D+00
 Coeff:      0.332D+00 0.110D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.64D-05 DE=-2.38D-10 OVMax= 7.64D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.00D+00  1.78D+00  3.00D+00  2.63D+00  3.00D+00
                    CP:  1.74D+00  1.42D+00
 E= -2747.47593643449     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47593643463     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.24D-13 BMatP= 4.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-05-0.735D-05 0.114D-04 0.237D-04 0.205D-04-0.933D-04
 Coeff-Com: -0.488D-03-0.753D-03 0.116D-02 0.864D-03 0.592D-03-0.136D-02
 Coeff-Com: -0.247D-01-0.189D-03 0.479D-01 0.409D-01-0.596D-01-0.175D+00
 Coeff-Com:  0.125D+00 0.105D+01
 Coeff:     -0.362D-05-0.735D-05 0.114D-04 0.237D-04 0.205D-04-0.933D-04
 Coeff:     -0.488D-03-0.753D-03 0.116D-02 0.864D-03 0.592D-03-0.136D-02
 Coeff:     -0.247D-01-0.189D-03 0.479D-01 0.409D-01-0.596D-01-0.175D+00
 Coeff:      0.125D+00 0.105D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=4.49D-06 DE= 1.36D-10 OVMax= 1.62D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.79D+00  3.00D+00  2.68D+00  3.00D+00
                    CP:  1.70D+00  1.51D+00  1.28D+00
 E= -2747.47593643457     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 8.86D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47593643463     IErMin=20 ErrMin= 8.86D-09
 ErrMax= 8.86D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-13 BMatP= 7.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04-0.138D-04-0.132D-04-0.128D-04-0.213D-04-0.711D-04
 Coeff-Com:  0.257D-03 0.358D-03-0.727D-03-0.159D-02 0.452D-02 0.237D-01
 Coeff-Com: -0.385D-01-0.381D-01 0.487D-01 0.993D-01-0.153D+00-0.189D+00
 Coeff-Com:  0.475D+00 0.769D+00
 Coeff:      0.122D-04-0.138D-04-0.132D-04-0.128D-04-0.213D-04-0.711D-04
 Coeff:      0.257D-03 0.358D-03-0.727D-03-0.159D-02 0.452D-02 0.237D-01
 Coeff:     -0.385D-01-0.381D-01 0.487D-01 0.993D-01-0.153D+00-0.189D+00
 Coeff:      0.475D+00 0.769D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=2.21D-06 DE=-8.09D-11 OVMax= 3.69D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.00D+00  1.79D+00  3.00D+00  2.70D+00  3.00D+00
                    CP:  1.67D+00  1.57D+00  1.43D+00  1.12D+00
 E= -2747.47593643450     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 7.56D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47593643463     IErMin=20 ErrMin= 7.56D-09
 ErrMax= 7.56D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-14 BMatP= 2.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-05 0.162D-05-0.169D-04-0.460D-04 0.279D-04 0.399D-03
 Coeff-Com: -0.116D-04-0.601D-03-0.106D-02 0.223D-02 0.142D-01-0.147D-01
 Coeff-Com: -0.241D-01 0.101D-01 0.487D-01-0.192D-01-0.927D-01-0.428D-01
 Coeff-Com:  0.201D+00 0.919D+00
 Coeff:      0.186D-05 0.162D-05-0.169D-04-0.460D-04 0.279D-04 0.399D-03
 Coeff:     -0.116D-04-0.601D-03-0.106D-02 0.223D-02 0.142D-01-0.147D-01
 Coeff:     -0.241D-01 0.101D-01 0.487D-01-0.192D-01-0.927D-01-0.428D-01
 Coeff:      0.201D+00 0.919D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.08D-09 MaxDP=4.26D-07 DE= 6.82D-11 OVMax= 1.68D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47593643     A.U. after   30 cycles
            NFock= 30  Conv=0.31D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739307144570D+03 PE=-9.705746372159D+03 EE= 2.620090507453D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Fri Jul 23 23:56:14 2021, MaxMem=  4294967296 cpu:      4114.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15095095D+03


 **** Warning!!: The largest beta MO coefficient is  0.15042045D+03

 Leave Link  801 at Fri Jul 23 23:56:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul 23 23:56:15 2021, MaxMem=  4294967296 cpu:        10.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 23:56:15 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 00:00:41 2021, MaxMem=  4294967296 cpu:      4232.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 3.27D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+01 5.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-01 2.23D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.22D-03 6.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.58D-05 6.04D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.72D-07 6.02D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.39D-09 5.14D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-11 5.03D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-13 4.27D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.78D-15 7.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 00:18:46 2021, MaxMem=  4294967296 cpu:     17320.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 00:18:48 2021, MaxMem=  4294967296 cpu:        15.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 00:18:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 00:22:33 2021, MaxMem=  4294967296 cpu:      3605.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.02293197D-01 2.62107211D+00 2.50434024D+00
 Polarizability= 1.42496906D+02-3.34384308D+00 1.25018480D+02
                -1.11005826D+00 1.58402892D+00 1.01627215D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000115254   -0.000348510    0.000192632
      2        6           0.000226372    0.000044117   -0.000003097
      3        1          -0.000255847    0.000164208   -0.000187177
      4        1           0.000101885   -0.000005605   -0.000014874
      5        1          -0.000168167    0.000010682    0.000001613
      6        7           0.000008067    0.000093703    0.000487148
      7        1           0.000579971    0.000118305    0.000667775
      8        1           0.000218982   -0.000268902   -0.000081998
      9        6           0.000073415    0.000744461    0.000350515
     10        1          -0.000126485   -0.000147458   -0.000021303
     11        8          -0.000322283   -0.000185593    0.000245395
     12        1           0.000055701   -0.000023819   -0.000103742
     13        8          -0.002501353   -0.000547664    0.001185828
     14        1           0.001915506   -0.001216148   -0.001229628
     15        6          -0.000003690    0.000943032    0.001409778
     16        7           0.006272803    0.003052651   -0.002912732
     17        1           0.000216816   -0.000007378   -0.000169369
     18        1           0.000863381    0.000411238   -0.000818625
     19        8           0.001313878   -0.001952267   -0.001455966
     20        6           0.002287931   -0.000717739   -0.001003330
     21        1          -0.000128271    0.000051733    0.000015691
     22        6          -0.001364621    0.000415818    0.000703849
     23        1           0.000204262    0.000366896   -0.000215527
     24        8          -0.001027163    0.000540938   -0.000002320
     25        1           0.000131949   -0.000110331    0.000205555
     26        1          -0.000018042    0.000056619   -0.000000227
     27       29          -0.006150393   -0.002664381    0.002899527
     28       17          -0.002289349    0.001181395   -0.000145389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006272803 RMS     0.001368901
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 00:22:34 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007773074 RMS     0.001913788
 Search for a local minimum.
 Step number  15 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19138D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.42D-03 DEPred=-1.48D-03 R= 9.63D-01
 TightC=F SS=  1.41D+00  RLast= 1.22D+00 DXNew= 5.0454D+00 3.6643D+00
 Trust test= 9.63D-01 RLast= 1.22D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00070   0.00110   0.00248   0.00268   0.00360
     Eigenvalues ---    0.00434   0.00557   0.00928   0.01146   0.01286
     Eigenvalues ---    0.01305   0.01846   0.02660   0.02960   0.03253
     Eigenvalues ---    0.03727   0.04037   0.04229   0.04392   0.04512
     Eigenvalues ---    0.04771   0.04909   0.04945   0.05272   0.05551
     Eigenvalues ---    0.05705   0.05834   0.06031   0.06686   0.07148
     Eigenvalues ---    0.09057   0.09506   0.09791   0.11800   0.12782
     Eigenvalues ---    0.13192   0.13725   0.14886   0.15922   0.16326
     Eigenvalues ---    0.16400   0.16531   0.16736   0.18022   0.18701
     Eigenvalues ---    0.19428   0.20576   0.20719   0.22212   0.22591
     Eigenvalues ---    0.26053   0.26780   0.28257   0.30915   0.31457
     Eigenvalues ---    0.31669   0.32831   0.34577   0.35170   0.36145
     Eigenvalues ---    0.36284   0.36291   0.36750   0.36865   0.39129
     Eigenvalues ---    0.40409   0.45595   0.47423   0.47721   0.48256
     Eigenvalues ---    0.48513   0.52343   0.53724   0.56229   0.56437
     Eigenvalues ---    0.82897   0.89394   1.06837
 RFO step:  Lambda=-3.13683636D-03 EMin= 7.01985085D-04
 Quintic linear search produced a step of -0.03586.
 Iteration  1 RMS(Cart)=  0.11110463 RMS(Int)=  0.01412535
 Iteration  2 RMS(Cart)=  0.02125503 RMS(Int)=  0.00037094
 Iteration  3 RMS(Cart)=  0.00029133 RMS(Int)=  0.00028990
 Iteration  4 RMS(Cart)=  0.00000021 RMS(Int)=  0.00028990
 ITry= 1 IFail=0 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89064   0.00013  -0.00003  -0.00039  -0.00041   2.89023
    R2        2.05227  -0.00028  -0.00006   0.00094   0.00089   2.05316
    R3        2.05172  -0.00002   0.00001  -0.00013  -0.00012   2.05160
    R4        2.05034   0.00009   0.00001  -0.00001  -0.00001   2.05034
    R5        2.76322   0.00016   0.00062  -0.00485  -0.00424   2.75898
    R6        2.87105  -0.00118  -0.00010   0.00023   0.00013   2.87118
    R7        2.06029   0.00007  -0.00006   0.00058   0.00053   2.06082
    R8        1.90994   0.00017   0.00001   0.00099   0.00101   1.91095
    R9        1.90500   0.00007   0.00004  -0.00031  -0.00027   1.90473
   R10        2.46641   0.00036  -0.00004   0.00269   0.00265   2.46907
   R11        2.29191  -0.00084  -0.00004  -0.00206  -0.00211   2.28980
   R12        1.81088  -0.00001   0.00000  -0.00014  -0.00015   1.81073
   R13        3.74494   0.00313   0.00102   0.04723   0.04825   3.79319
   R14        2.05741  -0.00260  -0.00004  -0.00352  -0.00323   2.05418
   R15        5.81259  -0.00051  -0.01899   0.33663   0.31852   6.13110
   R16        2.05027   0.00012   0.00002   0.00033   0.00035   2.05062
   R17        2.89133  -0.00012   0.00004   0.00026   0.00035   2.89169
   R18        2.05075  -0.00011   0.00002  -0.00025  -0.00023   2.05051
   R19        7.20756   0.00513  -0.01475   0.33983   0.32436   7.53192
   R20        1.91327   0.00027  -0.00002  -0.00148  -0.00150   1.91177
   R21        2.77371  -0.00165   0.00039  -0.00220  -0.00181   2.77189
   R22        1.90862   0.00024  -0.00003   0.00037   0.00034   1.90896
   R23        2.29540   0.00371  -0.00037   0.00270   0.00244   2.29784
   R24        4.01877   0.00177   0.00783  -0.10750  -0.09990   3.91887
   R25        2.86641   0.00450   0.00011   0.00572   0.00615   2.87256
   R26        2.05829  -0.00007   0.00002  -0.00010  -0.00008   2.05820
   R27        2.46695  -0.00100   0.00034  -0.00414  -0.00380   2.46315
   R28        1.81199  -0.00001  -0.00003   0.00012   0.00010   1.81209
   R29        4.16841   0.00077  -0.00076  -0.00523  -0.00623   4.16218
    A1        1.92830   0.00015   0.00008   0.00036   0.00044   1.92874
    A2        1.91424  -0.00002  -0.00001   0.00120   0.00119   1.91543
    A3        1.94752  -0.00007  -0.00017   0.00214   0.00197   1.94949
    A4        1.90851  -0.00014   0.00009  -0.00560  -0.00550   1.90300
    A5        1.88794   0.00007   0.00011   0.00080   0.00091   1.88885
    A6        1.87619   0.00001  -0.00011   0.00092   0.00081   1.87700
    A7        1.92893   0.00072   0.00030  -0.00185  -0.00155   1.92738
    A8        1.90453   0.00100   0.00050  -0.00190  -0.00140   1.90313
    A9        1.91110  -0.00069  -0.00004  -0.00042  -0.00045   1.91065
   A10        1.88680  -0.00183  -0.00035   0.00038   0.00004   1.88683
   A11        1.94376   0.00057  -0.00052   0.00433   0.00382   1.94758
   A12        1.88775   0.00023   0.00011  -0.00063  -0.00052   1.88723
   A13        1.93778   0.00051  -0.00040   0.00725   0.00681   1.94458
   A14        1.91962   0.00001  -0.00026   0.00400   0.00371   1.92333
   A15        1.86005   0.00022  -0.00010   0.00983   0.00966   1.86971
   A16        2.07295   0.00117   0.00014  -0.00177  -0.00163   2.07132
   A17        2.13346  -0.00264  -0.00035  -0.00001  -0.00037   2.13309
   A18        2.07623   0.00149   0.00022   0.00171   0.00193   2.07816
   A19        1.99112  -0.00015   0.00016  -0.00266  -0.00250   1.98862
   A20        2.11312  -0.00157  -0.00111  -0.00264  -0.00375   2.10938
   A21        1.88184   0.00019   0.00026   0.00510   0.00529   1.88713
   A22        1.93409   0.00089  -0.00001  -0.00157  -0.00203   1.93206
   A23        1.90498  -0.00038   0.00017  -0.00586  -0.00478   1.90020
   A24        1.91301  -0.00165  -0.00005  -0.00478  -0.00444   1.90857
   A25        1.88483  -0.00036  -0.00004  -0.00221  -0.00206   1.88277
   A26        1.55475   0.00372   0.00277   0.04327   0.04584   1.60059
   A27        1.94340   0.00125  -0.00030   0.00919   0.00797   1.95137
   A28        1.47264   0.00152   0.00096  -0.03945  -0.03819   1.43445
   A29        2.61727  -0.00471  -0.00292  -0.00890  -0.01292   2.60435
   A30        1.94344  -0.00073  -0.00074   0.00846   0.00772   1.95115
   A31        1.88344  -0.00025  -0.00024  -0.00444  -0.00469   1.87874
   A32        1.94568   0.00001  -0.00055   0.00568   0.00512   1.95080
   A33        1.93523   0.00089   0.00007   0.02398   0.02431   1.95954
   A34        1.92500  -0.00090   0.00057  -0.01264  -0.01211   1.91288
   A35        1.91546  -0.00301   0.00019   0.01199   0.01249   1.92795
   A36        1.91986   0.00200  -0.00038  -0.00057  -0.00105   1.91881
   A37        1.85174   0.00389   0.00095  -0.00280  -0.00178   1.84996
   A38        1.93842  -0.00325  -0.00064   0.00767   0.00707   1.94550
   A39        1.91222   0.00127  -0.00068  -0.00350  -0.00440   1.90783
   A40        2.09278   0.00470   0.00097   0.00958   0.01112   2.10390
   A41        2.09863  -0.00312  -0.00015  -0.00900  -0.00945   2.08918
   A42        2.09132  -0.00162  -0.00081  -0.00036  -0.00147   2.08985
   A43        1.99135  -0.00010  -0.00002   0.00067   0.00065   1.99200
   A44        1.50331   0.00437   0.00244   0.01832   0.02102   1.52434
   A45        1.71948  -0.00236  -0.00080  -0.02867  -0.02986   1.68962
   A46        2.60478  -0.00368  -0.01170   0.08821   0.07641   2.68119
   A47        1.11281   0.00229   0.00811  -0.04391  -0.03626   1.07655
   A48        1.06931   0.00253   0.00635  -0.04943  -0.04302   1.02630
    D1        0.99544  -0.00071   0.00018  -0.00440  -0.00422   0.99122
    D2       -1.07710   0.00048   0.00010  -0.00258  -0.00248  -1.07958
    D3       -3.14026   0.00001  -0.00030  -0.00046  -0.00076  -3.14102
    D4       -1.10963  -0.00062   0.00001   0.00155   0.00157  -1.10807
    D5        3.10101   0.00058  -0.00006   0.00337   0.00331   3.10432
    D6        1.03786   0.00011  -0.00046   0.00549   0.00503   1.04288
    D7        3.09654  -0.00057   0.00025  -0.00171  -0.00146   3.09507
    D8        1.02399   0.00062   0.00018   0.00010   0.00028   1.02427
    D9       -1.03916   0.00015  -0.00022   0.00222   0.00200  -1.03716
   D10        2.69300   0.00028  -0.00485   0.05232   0.04749   2.74049
   D11        0.63861  -0.00031  -0.00433   0.03325   0.02890   0.66751
   D12       -1.50689   0.00079  -0.00428   0.04916   0.04491  -1.46199
   D13        2.72190   0.00020  -0.00376   0.03009   0.02632   2.74821
   D14        0.56462   0.00027  -0.00466   0.05117   0.04653   0.61115
   D15       -1.48978  -0.00033  -0.00414   0.03210   0.02794  -1.46184
   D16       -1.31679   0.00026   0.00182  -0.00186  -0.00003  -1.31682
   D17        1.78873   0.00078   0.00222  -0.00427  -0.00205   1.78668
   D18        2.86775  -0.00011   0.00137   0.00125   0.00262   2.87038
   D19       -0.30992   0.00042   0.00177  -0.00116   0.00061  -0.30931
   D20        0.76096   0.00013   0.00213  -0.00380  -0.00167   0.75928
   D21       -2.41671   0.00066   0.00252  -0.00622  -0.00369  -2.42041
   D22       -0.08750   0.00028   0.00081  -0.00226  -0.00144  -0.08894
   D23        3.08897  -0.00014   0.00044   0.00011   0.00055   3.08953
   D24        0.00863  -0.00058  -0.00116   0.04197   0.04081   0.04944
   D25        3.11408  -0.00006  -0.00077   0.03948   0.03871  -3.13039
   D26       -1.57958  -0.00363   0.00633  -0.18093  -0.17485  -1.75443
   D27        2.09599  -0.00039   0.01789  -0.27060  -0.25246   1.84353
   D28        0.88528   0.00281   0.00136  -0.00086   0.00032   0.88560
   D29       -1.14874   0.00038  -0.00028   0.00285   0.00228  -1.14646
   D30        3.02934  -0.00055   0.00068  -0.00007   0.00042   3.02976
   D31       -1.18960   0.00306   0.00108  -0.00317  -0.00217  -1.19177
   D32        3.05956   0.00063  -0.00055   0.00054  -0.00021   3.05935
   D33        0.95446  -0.00030   0.00040  -0.00238  -0.00207   0.95239
   D34        3.00920   0.00380   0.00135  -0.00310  -0.00171   3.00748
   D35        0.97518   0.00137  -0.00028   0.00061   0.00025   0.97543
   D36       -1.12993   0.00044   0.00067  -0.00231  -0.00161  -1.13154
   D37        0.32897   0.00777   0.00437   0.02932   0.03373   0.36270
   D38       -1.70505   0.00535   0.00274   0.03303   0.03569  -1.66936
   D39        2.47303   0.00442   0.00369   0.03011   0.03384   2.50687
   D40        2.50929   0.00096  -0.00738   0.01864   0.01096   2.52025
   D41        0.59283   0.00310  -0.00709   0.02616   0.01974   0.61257
   D42       -1.57284   0.00217  -0.00554   0.09449   0.08836  -1.48449
   D43        0.62207   0.00115  -0.00403  -0.02343  -0.02763   0.59444
   D44        2.69542  -0.00066  -0.00290  -0.01750  -0.02023   2.67519
   D45       -1.51108   0.00144  -0.00350  -0.01923  -0.02274  -1.53382
   D46        2.72654   0.00034  -0.00518  -0.01938  -0.02472   2.70183
   D47       -1.48330  -0.00147  -0.00404  -0.01345  -0.01731  -1.50061
   D48        0.59339   0.00063  -0.00465  -0.01517  -0.01983   0.57356
   D49       -0.14529  -0.00040  -0.00027  -0.00492  -0.00568  -0.15097
   D50        2.96356  -0.00175   0.00021   0.00282   0.00271   2.96627
   D51       -2.57861   0.00139  -0.00421   0.02194   0.01636  -2.56225
   D52       -0.83012   0.00328  -0.00459   0.01710   0.01290  -0.81722
   D53        1.70375  -0.00300   0.00358  -0.00303   0.00074   1.70448
   D54       -1.40524  -0.00163   0.00310  -0.01057  -0.00751  -1.41275
   D55       -0.37587  -0.00256   0.00223   0.00722   0.00954  -0.36632
   D56        2.79833  -0.00119   0.00174  -0.00032   0.00130   2.79963
   D57       -2.46971  -0.00162   0.00282   0.00159   0.00452  -2.46519
   D58        0.70449  -0.00024   0.00233  -0.00595  -0.00373   0.70076
   D59        3.12891   0.00061   0.00051  -0.00407  -0.00364   3.12528
   D60       -0.04540  -0.00062   0.00101   0.00385   0.00493  -0.04047
   D61        1.84514   0.00188   0.00624   0.01913   0.02424   1.86938
   D62        2.10472  -0.00005   0.00491   0.00871   0.01342   2.11814
   D63        0.15570  -0.00147   0.00656   0.00079   0.00701   0.16271
   D64        0.41527  -0.00340   0.00523  -0.00963  -0.00380   0.41147
         Item               Value     Threshold  Converged?
 Maximum Force            0.007773     0.000450     NO 
 RMS     Force            0.001914     0.000300     NO 
 Maximum Displacement     0.506368     0.001800     NO 
 RMS     Displacement     0.130019     0.001200     NO 
 Predicted change in Energy=-2.089669D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 00:22:35 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.142847   -0.819067   -1.528637
      2          6           0       -3.049473    0.315013   -0.506708
      3          1           0       -2.166271   -1.266834   -1.690652
      4          1           0       -3.516194   -0.432843   -2.472090
      5          1           0       -3.823440   -1.598356   -1.201972
      6          7           0       -2.080756    1.316185   -0.943525
      7          1           0       -2.260237    2.214844   -0.515988
      8          1           0       -2.139571    1.445200   -1.941441
      9          6           0       -2.576424   -0.251979    0.821151
     10          1           0       -4.037558    0.751414   -0.356653
     11          8           0       -3.422164   -0.930535    1.550141
     12          1           0       -4.314037   -0.943658    1.200091
     13          8           0       -1.434094   -0.128661    1.206013
     14          1           0        2.508782    0.694422    1.467295
     15          6           0        3.257431    0.598184    0.685064
     16          7           0        1.596422    1.500864   -0.872254
     17          1           0        3.865877    1.496694    0.687739
     18          1           0        1.881126    2.365910   -0.431686
     19          8           0        0.626726   -0.897135   -0.556235
     20          6           0        2.592124    0.440362   -0.683883
     21          1           0        3.903138   -0.241997    0.918652
     22          6           0        1.826126   -0.870725   -0.754507
     23          1           0        1.435314    1.694079   -1.850605
     24          8           0        2.464230   -1.979818   -1.002897
     25          1           0        3.347487    0.458884   -1.468321
     26          1           0        3.403084   -1.865080   -1.160722
     27         29           0       -0.095317    0.918592    0.138271
     28         17           0       -0.048372    2.691132    1.444809
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529442   0.000000
     3  H    1.086483   2.164257   0.000000
     4  H    1.085662   2.154030   1.768751   0.000000
     5  H    1.084992   2.177934   1.759239   1.751006   0.000000
     6  N    2.455544   1.459989   2.690261   2.730586   3.405627
     7  H    3.317993   2.057265   3.675697   3.523353   4.177879
     8  H    2.510751   2.040515   2.723735   2.388247   3.556045
     9  C    2.482725   1.519362   2.739946   3.429477   2.731447
    10  H    2.154174   1.090539   3.058528   2.479790   2.506358
    11  O    3.093431   2.433293   3.491862   4.053996   2.860268
    12  H    2.972064   2.469117   3.615763   3.792414   2.537563
    13  O    3.297697   2.395768   3.197215   4.237465   3.696941
    14  H    6.573216   5.910570   5.972878   7.286276   7.244229
    15  C    6.919005   6.424760   6.207967   7.544047   7.650126
    16  N    5.317292   4.808764   4.742129   5.695397   6.252102
    17  H    7.706963   7.116539   7.048449   8.258487   8.501525
    18  H    6.048776   5.340657   5.582405   6.413060   6.989336
    19  O    3.893757   3.871201   3.037171   4.588013   4.551117
    20  C    5.932088   5.645770   5.154651   6.424308   6.751611
    21  H    7.481186   7.119039   6.685543   8.159660   8.126301
    22  C    5.029179   5.023827   4.119770   5.628696   5.713778
    23  H    5.232506   4.880696   4.665191   5.424709   6.238216
    24  O    5.750049   5.992777   4.735282   6.349578   6.302376
    25  H    6.615227   6.470432   5.781787   6.993773   7.464943
    26  H    6.639180   6.842223   5.626405   7.186612   7.231562
    27  Cu   3.884003   3.083398   3.522768   4.510296   4.693632
    28  Cl   5.544244   4.296622   5.475591   6.093202   6.297324
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011231   0.000000
     8  H    1.007939   1.624447   0.000000
     9  C    2.412241   2.823674   3.271570   0.000000
    10  H    2.119543   2.307788   2.568121   2.128129   0.000000
    11  O    3.614623   3.938575   4.413649   1.306575   2.616014
    12  H    3.832692   4.139946   4.506014   1.908222   2.318008
    13  O    2.669506   3.023212   3.589039   1.211712   3.161405
    14  H    5.221350   5.384110   5.812945   5.212725   6.795926
    15  C    5.627083   5.873736   6.061649   5.897047   7.370585
    16  N    3.682502   3.938339   3.886375   4.832466   5.706948
    17  H    6.168958   6.284423   6.555962   6.676743   8.006902
    18  H    4.130425   4.144975   4.392389   5.319089   6.135394
    19  O    3.518415   4.245067   3.880429   3.545926   4.951071
    20  C    4.761332   5.169370   4.998009   5.427556   6.645038
    21  H    6.457757   6.788333   6.895006   6.480304   8.103576
    22  C    4.481298   5.126011   4.743319   4.716778   6.096919
    23  H    3.650800   3.963521   3.584689   5.198025   5.750899
    24  O    5.614629   6.336629   5.814344   5.632120   7.081703
    25  H    5.520525   5.952890   5.595040   6.390597   7.473973
    26  H    6.343510   7.009612   6.502961   6.502648   7.928160
    27  Cu   2.295720   2.606761   2.963358   2.827093   3.976703
    28  Cl   3.424207   2.993980   4.170389   3.929618   4.787627
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958199   0.000000
    13  O    2.171139   2.993046   0.000000
    14  H    6.150079   7.021792   4.036336   0.000000
    15  C    6.906687   7.744008   4.775992   1.087024   0.000000
    16  N    6.079959   6.723380   4.019773   2.637468   2.449289
    17  H    7.729858   8.551539   5.567771   1.758708   1.085142
    18  H    6.551265   7.210825   4.460452   2.606521   2.503238
    19  O    4.564148   5.243853   2.818342   3.189022   3.270690
    20  C    6.560631   7.291086   4.483963   2.167731   1.530214
    21  H    7.384640   8.251879   5.346164   1.766952   1.085084
    22  C    5.732323   6.444174   3.875994   2.802161   2.505732
    23  H    6.484502   7.022780   4.571520   3.627686   3.309186
    24  O    6.501433   7.202201   4.847989   3.640796   3.181898
    25  H    7.541205   8.233256   5.510062   3.062146   2.159764
    26  H    7.403118   8.122587   5.658169   3.775883   3.081527
    27  Cu   4.059625   4.732128   2.007270   2.932216   3.412120
    28  Cl   4.950761   5.609588   3.150949   3.244440   3.985721
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.753909   0.000000
    18  H    1.011663   2.438828   0.000000
    19  O    2.605874   4.215446   3.498071   0.000000
    20  C    1.466823   2.149332   2.068056   2.380753   0.000000
    21  H    3.400860   1.754353   3.565547   3.652311   2.180021
    22  C    2.385594   3.441704   3.253159   1.215964   1.520096
    23  H    1.010178   3.519913   1.632004   3.007258   2.066702
    24  O    3.589611   4.112055   4.421724   2.179020   2.444463
    25  H    2.123027   2.448340   2.619460   3.173835   1.089155
    26  H    3.831033   3.864260   4.555121   3.001746   2.489999
    27  Cu   2.054795   4.040690   2.515136   2.073777   2.850786
    28  Cl   3.080725   4.161872   2.711082   4.163604   4.070567
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.740208   0.000000
    23  H    4.184177   2.816449   0.000000
    24  O    2.963584   1.303443   3.908298   0.000000
    25  H    2.549044   2.142879   2.308301   2.635153   0.000000
    26  H    2.684818   1.908022   4.125005   0.958916   2.344892
    27  Cu   4.235990   2.773202   2.626755   4.031666   3.826927
    28  Cl   4.949194   4.586671   3.749026   5.841422   5.000111
                   26         27         28
    26  H    0.000000
    27  Cu   4.655644   0.000000
    28  Cl   6.281751   2.202530   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.09D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.866080    1.820010    1.049256
      2          6           0       -2.795503    0.340001    0.670066
      3          1           0       -1.902484    2.298312    0.897091
      4          1           0       -3.149266    1.918209    2.092724
      5          1           0       -3.605345    2.350660    0.458405
      6          7           0       -1.750499   -0.333049    1.435925
      7          1           0       -1.918538   -1.328511    1.494287
      8          1           0       -1.728523    0.020093    2.379720
      9          6           0       -2.450257    0.222099   -0.804846
     10          1           0       -3.770211   -0.122738    0.828476
     11          8           0       -3.379255    0.474112   -1.688357
     12          1           0       -4.242147    0.643472   -1.307726
     13          8           0       -1.335258   -0.059171   -1.186827
     14          1           0        2.611737   -0.881166   -1.380627
     15          6           0        3.411240   -0.424436   -0.802861
     16          7           0        1.915727   -0.503892    1.135217
     17          1           0        4.059729   -1.215210   -0.439997
     18          1           0        2.207489   -1.472521    1.125533
     19          8           0        0.812494    1.459748   -0.175345
     20          6           0        2.843169    0.351697    0.387294
     21          1           0        3.997137    0.212884   -1.457043
     22          6           0        2.023241    1.537690   -0.094192
     23          1           0        1.837396   -0.217349    2.100731
     24          8           0        2.624761    2.638331   -0.448768
     25          1           0        3.654969    0.708125    1.019906
     26          1           0        3.577154    2.617470   -0.339087
     27         29           0        0.127607   -0.474752    0.123306
     28         17           0        0.160995   -2.652463   -0.204717
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7222026      0.3879060      0.3090331
 Leave Link  202 at Sat Jul 24 00:22:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1592.6160314719 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 00:22:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.71D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.37D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 00:22:36 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 00:22:36 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999331   -0.024253    0.002439    0.027264 Ang=  -4.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04321331782    
 Leave Link  401 at Sat Jul 24 00:22:40 2021, MaxMem=  4294967296 cpu:        53.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.43887136575    
 DIIS: error= 1.69D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.43887136575     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 1.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-01 BMatP= 4.61D-01
 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.37D-02 MaxDP=7.93D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.29D-02    CP:  1.09D+00
 E= -2745.44231511414     Delta-E=        1.996556251615 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.09D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.43887136575     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 7.09D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D+01 BMatP= 4.61D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.249D-01
 Coeff:      0.975D+00 0.249D-01
 Gap=     0.257 Goal=   None    Shift=    0.000
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=1.28D-01 MaxDP=2.04D+01 DE= 2.00D+00 OVMax= 3.42D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.70D-03    CP:  9.71D-01  6.71D-02
 E= -2747.47126541198     Delta-E=       -2.028950297841 Rises=F Damp=F
 DIIS: error= 3.95D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47126541198     IErMin= 3 ErrMin= 3.95D-03
 ErrMax= 3.95D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-02 BMatP= 4.61D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-01 0.418D-01 0.947D+00
 Coeff:      0.113D-01 0.418D-01 0.947D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.18D-03 MaxDP=1.10D+00 DE=-2.03D+00 OVMax= 2.05D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.23D-03    CP:  9.32D-01  1.37D-01  8.24D-01
 E= -2747.47680853296     Delta-E=       -0.005543120982 Rises=F Damp=F
 DIIS: error= 8.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47680853296     IErMin= 4 ErrMin= 8.60D-04
 ErrMax= 8.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-03 BMatP= 4.83D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-02 0.666D-02 0.258D+00 0.744D+00
 Coeff:     -0.805D-02 0.666D-02 0.258D+00 0.744D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=8.02D-04 MaxDP=9.38D-02 DE=-5.54D-03 OVMax= 7.85D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.81D-04    CP:  9.34D-01  1.35D-01  8.52D-01  9.43D-01
 E= -2747.47733033699     Delta-E=       -0.000521804030 Rises=F Damp=F
 DIIS: error= 5.75D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47733033699     IErMin= 5 ErrMin= 5.75D-04
 ErrMax= 5.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-03 BMatP= 3.89D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-02-0.124D-02 0.479D-01 0.369D+00 0.588D+00
 Coeff:     -0.378D-02-0.124D-02 0.479D-01 0.369D+00 0.588D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=3.89D-02 DE=-5.22D-04 OVMax= 4.66D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-04    CP:  9.34D-01  1.38D-01  8.49D-01  9.83D-01  9.50D-01
 E= -2747.47759086661     Delta-E=       -0.000260529617 Rises=F Damp=F
 DIIS: error= 3.69D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47759086661     IErMin= 6 ErrMin= 3.69D-04
 ErrMax= 3.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-04 BMatP= 1.16D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02-0.106D-02 0.112D-01 0.429D-01 0.200D+00 0.748D+00
 Coeff:     -0.138D-02-0.106D-02 0.112D-01 0.429D-01 0.200D+00 0.748D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.30D-04 MaxDP=5.84D-02 DE=-2.61D-04 OVMax= 3.49D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  9.36D-01  1.36D-01  8.54D-01  9.58D-01  9.96D-01
                    CP:  1.23D+00
 E= -2747.47766751918     Delta-E=       -0.000076652569 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47766751918     IErMin= 6 ErrMin= 3.69D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-05 BMatP= 1.46D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.804D-04-0.875D-03-0.906D-01-0.962D-01 0.231D+00
 Coeff-Com:  0.956D+00
 Coeff:      0.120D-03-0.804D-04-0.875D-03-0.906D-01-0.962D-01 0.231D+00
 Coeff:      0.956D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.94D-04 MaxDP=5.70D-02 DE=-7.67D-05 OVMax= 4.74D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.05D-05    CP:  9.38D-01  1.36D-01  8.63D-01  9.30D-01  1.05D+00
                    CP:  1.56D+00  1.68D+00
 E= -2747.47774072478     Delta-E=       -0.000073205605 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47774072478     IErMin= 8 ErrMin= 3.33D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-05 BMatP= 5.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-03 0.208D-03-0.514D-02-0.254D-01-0.616D-01-0.164D+00
 Coeff-Com:  0.158D+00 0.110D+01
 Coeff:      0.389D-03 0.208D-03-0.514D-02-0.254D-01-0.616D-01-0.164D+00
 Coeff:      0.158D+00 0.110D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.43D-04 MaxDP=5.20D-02 DE=-7.32D-05 OVMax= 5.23D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.92D-05    CP:  9.39D-01  1.36D-01  8.68D-01  9.14D-01  1.06D+00
                    CP:  1.89D+00  2.18D+00  2.11D+00
 E= -2747.47780706026     Delta-E=       -0.000066335482 Rises=F Damp=F
 DIIS: error= 2.96D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47780706026     IErMin= 9 ErrMin= 2.96D-04
 ErrMax= 2.96D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-05 BMatP= 2.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03 0.167D-03-0.166D-02 0.636D-01 0.577D-01-0.269D+00
 Coeff-Com: -0.779D+00 0.288D+00 0.164D+01
 Coeff:      0.162D-03 0.167D-03-0.166D-02 0.636D-01 0.577D-01-0.269D+00
 Coeff:     -0.779D+00 0.288D+00 0.164D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=9.58D-02 DE=-6.63D-05 OVMax= 1.01D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  9.42D-01  1.37D-01  8.74D-01  8.92D-01  1.06D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47790899844     Delta-E=       -0.000101938178 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47790899844     IErMin=10 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-05 BMatP= 2.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03-0.844D-04 0.539D-02 0.340D-01 0.581D-01 0.578D-01
 Coeff-Com: -0.368D+00-0.106D+01 0.557D+00 0.172D+01
 Coeff:     -0.202D-03-0.844D-04 0.539D-02 0.340D-01 0.581D-01 0.578D-01
 Coeff:     -0.368D+00-0.106D+01 0.557D+00 0.172D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.20D-04 MaxDP=1.71D-01 DE=-1.02D-04 OVMax= 1.50D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.76D-04    CP:  9.47D-01  1.37D-01  8.82D-01  8.55D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47799909951     Delta-E=       -0.000090101068 Rises=F Damp=F
 DIIS: error= 8.96D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47799909951     IErMin=11 ErrMin= 8.96D-05
 ErrMax= 8.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-06 BMatP= 1.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-03-0.129D-03 0.105D-02 0.771D-04 0.167D-01 0.148D+00
 Coeff-Com:  0.126D+00-0.635D+00-0.427D+00 0.877D+00 0.894D+00
 Coeff:     -0.234D-03-0.129D-03 0.105D-02 0.771D-04 0.167D-01 0.148D+00
 Coeff:      0.126D+00-0.635D+00-0.427D+00 0.877D+00 0.894D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.05D-04 MaxDP=7.39D-02 DE=-9.01D-05 OVMax= 6.58D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.47D-04    CP:  9.48D-01  1.38D-01  8.84D-01  8.47D-01  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.47801768574     Delta-E=       -0.000018586230 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47801768574     IErMin=12 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-06 BMatP= 5.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-04-0.110D-04-0.394D-02-0.899D-02-0.867D-02 0.619D-01
 Coeff-Com:  0.217D+00 0.842D-01-0.444D+00-0.233D+00 0.315D+00 0.102D+01
 Coeff:     -0.457D-04-0.110D-04-0.394D-02-0.899D-02-0.867D-02 0.619D-01
 Coeff:      0.217D+00 0.842D-01-0.444D+00-0.233D+00 0.315D+00 0.102D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=4.03D-02 DE=-1.86D-05 OVMax= 3.57D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  9.49D-01  1.39D-01  8.83D-01  8.49D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.68D+00
 E= -2747.47802263266     Delta-E=       -0.000004946918 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47802263266     IErMin=13 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.22D-07 BMatP= 2.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-04 0.288D-04-0.350D-02-0.159D-02-0.410D-02-0.890D-02
 Coeff-Com:  0.541D-01 0.140D+00-0.401D-01-0.267D+00-0.176D+00 0.367D+00
 Coeff-Com:  0.940D+00
 Coeff:      0.596D-04 0.288D-04-0.350D-02-0.159D-02-0.410D-02-0.890D-02
 Coeff:      0.541D-01 0.140D+00-0.401D-01-0.267D+00-0.176D+00 0.367D+00
 Coeff:      0.940D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.71D-05 MaxDP=1.98D-02 DE=-4.95D-06 OVMax= 1.61D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.49D-01  1.39D-01  8.82D-01  8.54D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00  1.97D+00  1.55D+00
 E= -2747.47802354800     Delta-E=       -0.000000915339 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47802354800     IErMin=14 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-07 BMatP= 8.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-04 0.498D-05-0.461D-03 0.928D-03 0.141D-02-0.180D-02
 Coeff-Com: -0.136D-01-0.404D-01 0.452D-01 0.488D-01-0.511D-01-0.111D+00
 Coeff-Com:  0.154D+00 0.967D+00
 Coeff:      0.210D-04 0.498D-05-0.461D-03 0.928D-03 0.141D-02-0.180D-02
 Coeff:     -0.136D-01-0.404D-01 0.452D-01 0.488D-01-0.511D-01-0.111D+00
 Coeff:      0.154D+00 0.967D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.93D-03 DE=-9.15D-07 OVMax= 3.88D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.66D-06    CP:  9.49D-01  1.39D-01  8.81D-01  8.55D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  2.03D+00  1.76D+00  1.12D+00
 E= -2747.47802370635     Delta-E=       -0.000000158354 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47802370635     IErMin=15 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-08 BMatP= 1.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-05-0.385D-05 0.739D-03 0.370D-03 0.502D-03 0.969D-03
 Coeff-Com: -0.131D-01-0.325D-01 0.142D-01 0.662D-01 0.282D-01-0.109D+00
 Coeff-Com: -0.203D+00 0.201D+00 0.105D+01
 Coeff:     -0.453D-05-0.385D-05 0.739D-03 0.370D-03 0.502D-03 0.969D-03
 Coeff:     -0.131D-01-0.325D-01 0.142D-01 0.662D-01 0.282D-01-0.109D+00
 Coeff:     -0.203D+00 0.201D+00 0.105D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.28D-06 MaxDP=2.00D-03 DE=-1.58D-07 OVMax= 2.23D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  9.49D-01  1.39D-01  8.81D-01  8.54D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  2.06D+00  1.88D+00  1.23D+00  1.59D+00
 E= -2747.47802382238     Delta-E=       -0.000000116031 Rises=F Damp=F
 DIIS: error= 8.78D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47802382238     IErMin=16 ErrMin= 8.78D-06
 ErrMax= 8.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-08 BMatP= 5.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.882D-05-0.404D-05 0.249D-03-0.187D-03-0.610D-03-0.878D-03
 Coeff-Com:  0.415D-02 0.279D-01-0.185D-01-0.302D-01 0.160D-01 0.466D-01
 Coeff-Com: -0.726D-01-0.428D+00 0.378D-01 0.142D+01
 Coeff:     -0.882D-05-0.404D-05 0.249D-03-0.187D-03-0.610D-03-0.878D-03
 Coeff:      0.415D-02 0.279D-01-0.185D-01-0.302D-01 0.160D-01 0.466D-01
 Coeff:     -0.726D-01-0.428D+00 0.378D-01 0.142D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.88D-06 MaxDP=1.45D-03 DE=-1.16D-07 OVMax= 2.99D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.38D-06    CP:  9.50D-01  1.39D-01  8.81D-01  8.54D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  2.07D+00  1.98D+00  1.42D+00  2.04D+00
                    CP:  1.88D+00
 E= -2747.47802394454     Delta-E=       -0.000000122155 Rises=F Damp=F
 DIIS: error= 6.80D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47802394454     IErMin=17 ErrMin= 6.80D-06
 ErrMax= 6.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-08 BMatP= 3.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-05 0.116D-05-0.919D-03-0.300D-03-0.107D-03 0.236D-03
 Coeff-Com:  0.165D-01 0.310D-01-0.215D-01-0.705D-01-0.236D-01 0.134D+00
 Coeff-Com:  0.240D+00-0.260D+00-0.126D+01 0.371D-01 0.217D+01
 Coeff:      0.173D-05 0.116D-05-0.919D-03-0.300D-03-0.107D-03 0.236D-03
 Coeff:      0.165D-01 0.310D-01-0.215D-01-0.705D-01-0.236D-01 0.134D+00
 Coeff:      0.240D+00-0.260D+00-0.126D+01 0.371D-01 0.217D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.72D-03 DE=-1.22D-07 OVMax= 5.93D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.69D-06    CP:  9.50D-01  1.39D-01  8.81D-01  8.53D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.06D+00  2.02D+00  1.57D+00  2.80D+00
                    CP:  3.00D+00  2.98D+00
 E= -2747.47802409659     Delta-E=       -0.000000152053 Rises=F Damp=F
 DIIS: error= 3.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47802409659     IErMin=18 ErrMin= 3.17D-06
 ErrMax= 3.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-09 BMatP= 2.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-05 0.214D-05-0.399D-03-0.204D-03 0.203D-03 0.155D-02
 Coeff-Com:  0.435D-02-0.977D-02-0.955D-04-0.157D-02-0.955D-02 0.197D-01
 Coeff-Com:  0.114D+00 0.144D+00-0.445D+00-0.753D+00 0.751D+00 0.118D+01
 Coeff:      0.382D-05 0.214D-05-0.399D-03-0.204D-03 0.203D-03 0.155D-02
 Coeff:      0.435D-02-0.977D-02-0.955D-04-0.157D-02-0.955D-02 0.197D-01
 Coeff:      0.114D+00 0.144D+00-0.445D+00-0.753D+00 0.751D+00 0.118D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=1.69D-03 DE=-1.52D-07 OVMax= 3.68D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  9.50D-01  1.39D-01  8.81D-01  8.52D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.05D+00  2.00D+00  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00
 E= -2747.47802413440     Delta-E=       -0.000000037810 Rises=F Damp=F
 DIIS: error= 8.00D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47802413440     IErMin=19 ErrMin= 8.00D-07
 ErrMax= 8.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-09 BMatP= 7.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-07-0.332D-06 0.225D-03 0.122D-03 0.184D-03-0.314D-03
 Coeff-Com: -0.570D-02-0.926D-02 0.910D-02 0.187D-01 0.203D-02-0.387D-01
 Coeff-Com: -0.445D-01 0.118D+00 0.264D+00-0.158D+00-0.458D+00 0.211D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.996D-07-0.332D-06 0.225D-03 0.122D-03 0.184D-03-0.314D-03
 Coeff:     -0.570D-02-0.926D-02 0.910D-02 0.187D-01 0.203D-02-0.387D-01
 Coeff:     -0.445D-01 0.118D+00 0.264D+00-0.158D+00-0.458D+00 0.211D+00
 Coeff:      0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=5.78D-04 DE=-3.78D-08 OVMax= 1.09D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.38D-07    CP:  9.50D-01  1.39D-01  8.81D-01  8.52D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  2.05D+00  2.00D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00  1.27D+00
 E= -2747.47802413724     Delta-E=       -0.000000002842 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47802413724     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.78D-11 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-06-0.156D-06 0.974D-04 0.941D-04 0.471D-04-0.361D-03
 Coeff-Com: -0.222D-02-0.103D-02 0.304D-02 0.462D-02 0.200D-03-0.125D-01
 Coeff-Com: -0.203D-01 0.175D-01 0.960D-01 0.351D-01-0.163D+00-0.713D-01
 Coeff-Com:  0.207D+00 0.906D+00
 Coeff:     -0.280D-06-0.156D-06 0.974D-04 0.941D-04 0.471D-04-0.361D-03
 Coeff:     -0.222D-02-0.103D-02 0.304D-02 0.462D-02 0.200D-03-0.125D-01
 Coeff:     -0.203D-01 0.175D-01 0.960D-01 0.351D-01-0.163D+00-0.713D-01
 Coeff:      0.207D+00 0.906D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.56D-07 MaxDP=1.45D-04 DE=-2.84D-09 OVMax= 1.22D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47802413729     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47802413729     IErMin=20 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-11 BMatP= 9.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-07-0.157D-04-0.596D-05-0.281D-04-0.275D-05 0.526D-03
 Coeff-Com:  0.111D-02-0.854D-03-0.195D-02-0.147D-03 0.353D-02 0.297D-02
 Coeff-Com: -0.164D-01-0.223D-01 0.331D-01 0.413D-01-0.494D-01-0.130D+00
 Coeff-Com:  0.172D+00 0.966D+00
 Coeff:     -0.793D-07-0.157D-04-0.596D-05-0.281D-04-0.275D-05 0.526D-03
 Coeff:      0.111D-02-0.854D-03-0.195D-02-0.147D-03 0.353D-02 0.297D-02
 Coeff:     -0.164D-01-0.223D-01 0.331D-01 0.413D-01-0.494D-01-0.130D+00
 Coeff:      0.172D+00 0.966D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=3.01D-05 DE=-5.18D-11 OVMax= 3.25D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.00D+00
 E= -2747.47802413727     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47802413729     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.34D-12 BMatP= 2.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04-0.227D-04-0.183D-04 0.819D-04 0.638D-03 0.604D-03
 Coeff-Com: -0.963D-03-0.162D-02 0.916D-04 0.375D-02 0.447D-02-0.104D-01
 Coeff-Com: -0.235D-01 0.809D-02 0.408D-01-0.739D-02-0.779D-01-0.892D-01
 Coeff-Com:  0.335D+00 0.817D+00
 Coeff:     -0.238D-04-0.227D-04-0.183D-04 0.819D-04 0.638D-03 0.604D-03
 Coeff:     -0.963D-03-0.162D-02 0.916D-04 0.375D-02 0.447D-02-0.104D-01
 Coeff:     -0.235D-01 0.809D-02 0.408D-01-0.739D-02-0.779D-01-0.892D-01
 Coeff:      0.335D+00 0.817D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.13D-08 MaxDP=7.99D-06 DE= 2.64D-11 OVMax= 1.68D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  1.30D+00
 E= -2747.47802413738     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47802413738     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-12 BMatP= 9.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-05 0.905D-05 0.220D-04-0.623D-04-0.275D-03 0.122D-03
 Coeff-Com:  0.336D-03 0.103D-03-0.534D-03-0.180D-03 0.461D-02 0.456D-02
 Coeff-Com: -0.130D-01-0.982D-02 0.217D-01 0.432D-01-0.937D-01-0.400D+00
 Coeff-Com:  0.108D+00 0.133D+01
 Coeff:     -0.455D-05 0.905D-05 0.220D-04-0.623D-04-0.275D-03 0.122D-03
 Coeff:      0.336D-03 0.103D-03-0.534D-03-0.180D-03 0.461D-02 0.456D-02
 Coeff:     -0.130D-01-0.982D-02 0.217D-01 0.432D-01-0.937D-01-0.400D+00
 Coeff:      0.108D+00 0.133D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.35D-05 DE=-1.16D-10 OVMax= 2.42D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.86D-08    CP:  1.00D+00  1.61D+00  1.63D+00
 E= -2747.47802413728     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 9.97D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47802413738     IErMin=20 ErrMin= 9.97D-08
 ErrMax= 9.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-12 BMatP= 4.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05-0.274D-04-0.654D-04 0.657D-04 0.152D-03-0.339D-04
 Coeff-Com: -0.204D-03-0.288D-03 0.272D-03 0.198D-02-0.696D-04-0.340D-02
 Coeff-Com: -0.126D-02 0.419D-02 0.787D-02 0.571D-02-0.892D-01-0.230D+00
 Coeff-Com:  0.440D-01 0.126D+01
 Coeff:     -0.275D-05-0.274D-04-0.654D-04 0.657D-04 0.152D-03-0.339D-04
 Coeff:     -0.204D-03-0.288D-03 0.272D-03 0.198D-02-0.696D-04-0.340D-02
 Coeff:     -0.126D-02 0.419D-02 0.787D-02 0.571D-02-0.892D-01-0.230D+00
 Coeff:      0.440D-01 0.126D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.47D-08 MaxDP=8.88D-06 DE= 1.06D-10 OVMax= 2.13D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.78D+00  2.01D+00  1.49D+00
 E= -2747.47802413735     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.19D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47802413738     IErMin=20 ErrMin= 8.19D-08
 ErrMax= 8.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-12 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-05 0.432D-04 0.630D-04-0.804D-04-0.121D-03 0.157D-04
 Coeff-Com:  0.276D-03 0.162D-03-0.219D-02-0.261D-02 0.505D-02 0.579D-02
 Coeff-Com: -0.881D-02-0.207D-01 0.400D-01 0.201D+00-0.207D-01-0.664D+00
 Coeff-Com: -0.237D+00 0.170D+01
 Coeff:      0.856D-05 0.432D-04 0.630D-04-0.804D-04-0.121D-03 0.157D-04
 Coeff:      0.276D-03 0.162D-03-0.219D-02-0.261D-02 0.505D-02 0.579D-02
 Coeff:     -0.881D-02-0.207D-01 0.400D-01 0.201D+00-0.207D-01-0.664D+00
 Coeff:     -0.237D+00 0.170D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.61D-08 MaxDP=1.51D-05 DE=-7.28D-11 OVMax= 2.70D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.80D+00  2.48D+00  2.23D+00  1.94D+00
 E= -2747.47802413731     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 6.10D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47802413738     IErMin=20 ErrMin= 6.10D-08
 ErrMax= 6.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-04 0.423D-04-0.810D-04-0.767D-04 0.104D-03 0.246D-03
 Coeff-Com: -0.169D-03-0.201D-02-0.218D-03 0.446D-02 0.141D-02-0.627D-02
 Coeff-Com: -0.103D-01 0.171D-01 0.114D+00 0.910D-01-0.249D+00-0.658D+00
 Coeff-Com:  0.447D+00 0.125D+01
 Coeff:      0.350D-04 0.423D-04-0.810D-04-0.767D-04 0.104D-03 0.246D-03
 Coeff:     -0.169D-03-0.201D-02-0.218D-03 0.446D-02 0.141D-02-0.627D-02
 Coeff:     -0.103D-01 0.171D-01 0.114D+00 0.910D-01-0.249D+00-0.658D+00
 Coeff:      0.447D+00 0.125D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.36D-08 MaxDP=1.89D-05 DE= 3.46D-11 OVMax= 2.19D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.76D+00  2.84D+00  2.93D+00  2.73D+00
                    CP:  1.97D+00
 E= -2747.47802413729     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 4.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47802413738     IErMin=20 ErrMin= 4.33D-08
 ErrMax= 4.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-13 BMatP= 8.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-05 0.138D-04-0.267D-04 0.284D-04-0.311D-04-0.198D-04
 Coeff-Com:  0.120D-02 0.187D-02-0.375D-02-0.453D-02 0.788D-02 0.178D-01
 Coeff-Com: -0.426D-01-0.190D+00 0.546D-01 0.690D+00 0.898D-01-0.181D+01
 Coeff-Com:  0.194D+00 0.199D+01
 Coeff:     -0.917D-05 0.138D-04-0.267D-04 0.284D-04-0.311D-04-0.198D-04
 Coeff:      0.120D-02 0.187D-02-0.375D-02-0.453D-02 0.788D-02 0.178D-01
 Coeff:     -0.426D-01-0.190D+00 0.546D-01 0.690D+00 0.898D-01-0.181D+01
 Coeff:      0.194D+00 0.199D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=2.84D-05 DE= 2.00D-11 OVMax= 3.50D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.64D-08    CP:  1.00D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.87D+00
 E= -2747.47802413730     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.47802413738     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-14 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.199D-04-0.239D-04-0.224D-04 0.110D-03 0.664D-03
 Coeff-Com:  0.118D-03-0.184D-02-0.808D-03 0.322D-02 0.575D-02-0.148D-01
 Coeff-Com: -0.700D-01-0.937D-02 0.222D+00 0.194D+00-0.514D+00-0.362D+00
 Coeff-Com:  0.469D+00 0.108D+01
 Coeff:      0.145D-04-0.199D-04-0.239D-04-0.224D-04 0.110D-03 0.664D-03
 Coeff:      0.118D-03-0.184D-02-0.808D-03 0.322D-02 0.575D-02-0.148D-01
 Coeff:     -0.700D-01-0.937D-02 0.222D+00 0.194D+00-0.514D+00-0.362D+00
 Coeff:      0.469D+00 0.108D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=5.05D-06 DE=-7.28D-12 OVMax= 1.26D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.47802413727     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.47D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.47802413738     IErMin=20 ErrMin= 3.47D-09
 ErrMax= 3.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-14 BMatP= 9.31D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.702D-05-0.974D-05-0.274D-05 0.106D-05-0.220D-03-0.469D-03
 Coeff-Com:  0.748D-03 0.110D-02-0.164D-02-0.396D-02 0.937D-02 0.378D-01
 Coeff-Com: -0.193D-01-0.139D+00 0.318D-01 0.349D+00-0.134D+00-0.407D+00
 Coeff-Com:  0.244D+00 0.103D+01
 Coeff:      0.702D-05-0.974D-05-0.274D-05 0.106D-05-0.220D-03-0.469D-03
 Coeff:      0.748D-03 0.110D-02-0.164D-02-0.396D-02 0.937D-02 0.378D-01
 Coeff:     -0.193D-01-0.139D+00 0.318D-01 0.349D+00-0.134D+00-0.407D+00
 Coeff:      0.244D+00 0.103D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=1.88D-06 DE= 3.18D-11 OVMax= 4.10D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.48D-09    CP:  1.00D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.42D+00  1.11D+00
 E= -2747.47802413732     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.38D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.47802413738     IErMin=20 ErrMin= 1.38D-09
 ErrMax= 1.38D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-15 BMatP= 1.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.98D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.16D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.23D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.508D-04-0.165D-04 0.617D-04 0.260D-04 0.431D-04 0.725D-03
 Coeff-Com:  0.305D-02-0.300D-02-0.201D-01-0.314D-03 0.727D-01-0.208D-02
 Coeff-Com: -0.955D-01-0.391D-01 0.219D+00 0.865D+00
 Coeff:     -0.508D-04-0.165D-04 0.617D-04 0.260D-04 0.431D-04 0.725D-03
 Coeff:      0.305D-02-0.300D-02-0.201D-01-0.314D-03 0.727D-01-0.208D-02
 Coeff:     -0.955D-01-0.391D-01 0.219D+00 0.865D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.86D-09 MaxDP=3.88D-07 DE=-5.18D-11 OVMax= 4.85D-08

 SCF Done:  E(UBHandHLYP) =  -2747.47802414     A.U. after   30 cycles
            NFock= 30  Conv=0.19D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739273844906D+03 PE=-9.693275628631D+03 EE= 2.613907728116D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 00:26:51 2021, MaxMem=  4294967296 cpu:      4015.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14725947D+03


 **** Warning!!: The largest beta MO coefficient is  0.14894126D+03

 Leave Link  801 at Sat Jul 24 00:26:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 00:26:52 2021, MaxMem=  4294967296 cpu:        12.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 00:26:52 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 00:31:18 2021, MaxMem=  4294967296 cpu:      4208.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 3.15D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+01 5.94D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-01 2.26D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.59D-03 7.99D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.32D-05 8.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.45D-07 7.77D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.85D-09 6.00D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.26D-11 6.47D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-13 3.35D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.58D-15 4.50D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.12D-15 7.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 00:49:05 2021, MaxMem=  4294967296 cpu:     17051.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 00:49:06 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 00:49:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 00:52:52 2021, MaxMem=  4294967296 cpu:      3610.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.28105925D-01 2.19305263D+00 2.45286213D+00
 Polarizability= 1.43919149D+02-2.10997785D+00 1.23329507D+02
                -1.05314695D+00 1.25615814D+00 1.01801751D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000022321   -0.000256891   -0.000042847
      2        6           0.000125864   -0.000020162   -0.000124670
      3        1          -0.000276296    0.000103951    0.000017983
      4        1          -0.000046635    0.000045525    0.000012150
      5        1          -0.000067644    0.000000330   -0.000004593
      6        7          -0.000227168   -0.000425491   -0.000554875
      7        1           0.000212375   -0.000036087    0.000290921
      8        1          -0.000128184   -0.000054578   -0.000039586
      9        6          -0.000437521    0.000727269    0.000199336
     10        1          -0.000018765   -0.000020024   -0.000061836
     11        8           0.000055774    0.000042465    0.000084689
     12        1           0.000010511    0.000017341   -0.000037495
     13        8           0.000045504   -0.001071638   -0.000108685
     14        1           0.000906773   -0.000743785   -0.000143858
     15        6           0.000725514   -0.000494949    0.000489130
     16        7           0.000685358    0.000082168   -0.000809058
     17        1           0.000041075   -0.000056390   -0.000006414
     18        1           0.000153033   -0.000032636    0.000036876
     19        8           0.000854547    0.000449584   -0.000467751
     20        6           0.000167714    0.000459988    0.000005684
     21        1          -0.000131578   -0.000189356   -0.000276721
     22        6           0.000221133   -0.000011732    0.000179007
     23        1          -0.000004847    0.000060823    0.000041026
     24        8          -0.000097258    0.000042534   -0.000039501
     25        1          -0.000037915   -0.000112534   -0.000037292
     26        1           0.000016255   -0.000005840   -0.000002448
     27       29          -0.001723091   -0.000577094    0.001290741
     28       17          -0.001046850    0.002077210    0.000110090
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002077210 RMS     0.000468346
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 00:52:52 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002193597 RMS     0.000463904
 Search for a local minimum.
 Step number  16 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46390D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.09D-03 DEPred=-2.09D-03 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 5.98D-01 DXNew= 5.0454D+00 1.7939D+00
 Trust test= 9.99D-01 RLast= 5.98D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00062   0.00180   0.00242   0.00282   0.00301
     Eigenvalues ---    0.00349   0.00429   0.00947   0.01129   0.01258
     Eigenvalues ---    0.01320   0.01435   0.02798   0.03063   0.03215
     Eigenvalues ---    0.03852   0.03932   0.04210   0.04332   0.04490
     Eigenvalues ---    0.04717   0.04865   0.04925   0.05254   0.05583
     Eigenvalues ---    0.05651   0.05779   0.05845   0.06164   0.06971
     Eigenvalues ---    0.08920   0.09246   0.10315   0.11855   0.12800
     Eigenvalues ---    0.13186   0.13519   0.15274   0.15788   0.16196
     Eigenvalues ---    0.16319   0.16521   0.16569   0.17789   0.18539
     Eigenvalues ---    0.19167   0.20770   0.22025   0.22101   0.22375
     Eigenvalues ---    0.25867   0.26517   0.27414   0.30617   0.30844
     Eigenvalues ---    0.31494   0.32126   0.34491   0.34936   0.36070
     Eigenvalues ---    0.36230   0.36273   0.36693   0.36844   0.37756
     Eigenvalues ---    0.39547   0.42954   0.47202   0.47551   0.47667
     Eigenvalues ---    0.48326   0.51989   0.53386   0.56222   0.56465
     Eigenvalues ---    0.85858   0.87832   1.16581
 RFO step:  Lambda=-8.38651155D-04 EMin= 6.15720486D-04
 Quintic linear search produced a step of  0.26754.
 Iteration  1 RMS(Cart)=  0.07155496 RMS(Int)=  0.03427087
 Iteration  2 RMS(Cart)=  0.02314084 RMS(Int)=  0.00994633
 Iteration  3 RMS(Cart)=  0.00896847 RMS(Int)=  0.00080442
 Iteration  4 RMS(Cart)=  0.00004913 RMS(Int)=  0.00080361
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00080361
 ITry= 1 IFail=0 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89023   0.00011  -0.00011   0.00060   0.00049   2.89071
    R2        2.05316  -0.00029   0.00024  -0.00087  -0.00064   2.05252
    R3        2.05160   0.00002  -0.00003   0.00003   0.00000   2.05161
    R4        2.05034   0.00004   0.00000   0.00004   0.00004   2.05038
    R5        2.75898  -0.00036  -0.00113  -0.00062  -0.00176   2.75722
    R6        2.87118   0.00032   0.00003   0.00062   0.00065   2.87183
    R7        2.06082   0.00000   0.00014  -0.00002   0.00013   2.06095
    R8        1.91095   0.00005   0.00027  -0.00015   0.00012   1.91107
    R9        1.90473   0.00004  -0.00007  -0.00015  -0.00022   1.90451
   R10        2.46907  -0.00005   0.00071   0.00021   0.00092   2.46999
   R11        2.28980   0.00080  -0.00056   0.00053  -0.00003   2.28977
   R12        1.81073   0.00000  -0.00004  -0.00002  -0.00006   1.81068
   R13        3.79319   0.00079   0.01291  -0.00249   0.01042   3.80361
   R14        2.05418  -0.00038  -0.00086   0.00057  -0.00009   2.05409
   R15        6.13110   0.00084   0.08522   0.45782   0.54341   6.67452
   R16        2.05062  -0.00002   0.00009  -0.00023  -0.00014   2.05048
   R17        2.89169  -0.00008   0.00009  -0.00082  -0.00040   2.89128
   R18        2.05051   0.00001  -0.00006   0.00000  -0.00007   2.05045
   R19        7.53192   0.00155   0.08678   0.34797   0.43308   7.96500
   R20        1.91177   0.00003  -0.00040   0.00026  -0.00014   1.91163
   R21        2.77189  -0.00039  -0.00048  -0.00210  -0.00259   2.76930
   R22        1.90896  -0.00003   0.00009  -0.00010  -0.00001   1.90895
   R23        2.29784   0.00054   0.00065  -0.00064   0.00075   2.29859
   R24        3.91887   0.00036  -0.02673  -0.00066  -0.02604   3.89283
   R25        2.87256   0.00012   0.00165  -0.00283  -0.00186   2.87070
   R26        2.05820   0.00000  -0.00002  -0.00007  -0.00009   2.05812
   R27        2.46315  -0.00006  -0.00102   0.00047  -0.00055   2.46260
   R28        1.81209   0.00002   0.00003   0.00000   0.00003   1.81211
   R29        4.16218   0.00084  -0.00167   0.00622   0.00561   4.16779
    A1        1.92874   0.00008   0.00012   0.00012   0.00024   1.92898
    A2        1.91543  -0.00009   0.00032  -0.00150  -0.00118   1.91426
    A3        1.94949  -0.00001   0.00053   0.00039   0.00091   1.95040
    A4        1.90300   0.00002  -0.00147   0.00095  -0.00052   1.90248
    A5        1.88885   0.00000   0.00024   0.00047   0.00071   1.88956
    A6        1.87700   0.00001   0.00022  -0.00040  -0.00018   1.87682
    A7        1.92738  -0.00022  -0.00041   0.00246   0.00204   1.92942
    A8        1.90313   0.00010  -0.00037  -0.00007  -0.00046   1.90267
    A9        1.91065  -0.00016  -0.00012  -0.00227  -0.00239   1.90825
   A10        1.88683   0.00024   0.00001   0.00444   0.00445   1.89128
   A11        1.94758   0.00018   0.00102  -0.00220  -0.00117   1.94640
   A12        1.88723  -0.00014  -0.00014  -0.00234  -0.00248   1.88475
   A13        1.94458   0.00009   0.00182  -0.00306  -0.00125   1.94334
   A14        1.92333  -0.00018   0.00099  -0.00005   0.00093   1.92426
   A15        1.86971   0.00014   0.00258   0.00130   0.00386   1.87357
   A16        2.07132  -0.00080  -0.00044  -0.00231  -0.00274   2.06858
   A17        2.13309   0.00164  -0.00010   0.00446   0.00436   2.13745
   A18        2.07816  -0.00084   0.00052  -0.00229  -0.00178   2.07638
   A19        1.98862  -0.00008  -0.00067  -0.00045  -0.00112   1.98750
   A20        2.10938   0.00219  -0.00100   0.00577   0.00476   2.11414
   A21        1.88713   0.00007   0.00142   0.00250   0.00340   1.89053
   A22        1.93206   0.00007  -0.00054   0.00006  -0.00082   1.93124
   A23        1.90020   0.00006  -0.00128  -0.00371  -0.00529   1.89490
   A24        1.90857  -0.00018  -0.00119   0.00280   0.00155   1.91012
   A25        1.88277   0.00003  -0.00055   0.00062  -0.00177   1.88100
   A26        1.60059   0.00042   0.01226  -0.01408  -0.00117   1.59942
   A27        1.95137  -0.00006   0.00213  -0.00211   0.00294   1.95431
   A28        1.43445   0.00029  -0.01022  -0.06025  -0.07040   1.36404
   A29        2.60435  -0.00052  -0.00346   0.06147   0.05442   2.65877
   A30        1.95115  -0.00028   0.00206   0.00358   0.00564   1.95679
   A31        1.87874   0.00004  -0.00126  -0.00349  -0.00476   1.87399
   A32        1.95080   0.00013   0.00137   0.00088   0.00224   1.95304
   A33        1.95954   0.00067   0.00650   0.01677   0.02267   1.98221
   A34        1.91288   0.00029  -0.00324   0.00690   0.00428   1.91716
   A35        1.92795  -0.00077   0.00334  -0.00927  -0.00613   1.92182
   A36        1.91881   0.00029  -0.00028  -0.00020  -0.00081   1.91800
   A37        1.84996   0.00043  -0.00048   0.00049  -0.00092   1.84904
   A38        1.94550  -0.00051   0.00189  -0.00029   0.00151   1.94700
   A39        1.90783   0.00026  -0.00118   0.00219   0.00194   1.90977
   A40        2.10390   0.00038   0.00298  -0.00369  -0.00301   2.10089
   A41        2.08918  -0.00026  -0.00253   0.00125  -0.00011   2.08907
   A42        2.08985  -0.00012  -0.00039   0.00235   0.00306   2.09291
   A43        1.99200   0.00001   0.00017   0.00020   0.00038   1.99238
   A44        1.52434   0.00050   0.00562  -0.00386   0.00027   1.52461
   A45        1.68962   0.00001  -0.00799   0.00698  -0.00239   1.68723
   A46        2.68119  -0.00114   0.02044   0.07088   0.09136   2.77255
   A47        1.07655   0.00030  -0.00970  -0.05805  -0.07004   1.00651
   A48        1.02630   0.00039  -0.01151  -0.05038  -0.06380   0.96250
    D1        0.99122   0.00008  -0.00113  -0.00090  -0.00203   0.98919
    D2       -1.07958  -0.00015  -0.00066  -0.00775  -0.00841  -1.08800
    D3       -3.14102   0.00005  -0.00020  -0.00356  -0.00377   3.13840
    D4       -1.10807   0.00006   0.00042  -0.00120  -0.00078  -1.10884
    D5        3.10432  -0.00016   0.00089  -0.00805  -0.00716   3.09716
    D6        1.04288   0.00004   0.00135  -0.00386  -0.00251   1.04037
    D7        3.09507   0.00012  -0.00039   0.00004  -0.00035   3.09472
    D8        1.02427  -0.00011   0.00007  -0.00682  -0.00674   1.01753
    D9       -1.03716   0.00009   0.00054  -0.00263  -0.00209  -1.03925
   D10        2.74049   0.00005   0.01271  -0.03725  -0.02454   2.71595
   D11        0.66751  -0.00006   0.00773  -0.03690  -0.02918   0.63833
   D12       -1.46199   0.00019   0.01201  -0.03320  -0.02117  -1.48316
   D13        2.74821   0.00008   0.00704  -0.03285  -0.02581   2.72240
   D14        0.61115   0.00028   0.01245  -0.03456  -0.02211   0.58904
   D15       -1.46184   0.00017   0.00748  -0.03422  -0.02674  -1.48858
   D16       -1.31682   0.00048  -0.00001   0.01388   0.01387  -1.30295
   D17        1.78668   0.00046  -0.00055   0.00974   0.00919   1.79586
   D18        2.87038   0.00054   0.00070   0.00834   0.00904   2.87942
   D19       -0.30931   0.00052   0.00016   0.00420   0.00436  -0.30495
   D20        0.75928   0.00027  -0.00045   0.00977   0.00932   0.76860
   D21       -2.42041   0.00025  -0.00099   0.00563   0.00464  -2.41577
   D22       -0.08894   0.00002  -0.00039  -0.00017  -0.00055  -0.08949
   D23        3.08953  -0.00001   0.00015   0.00369   0.00383   3.09336
   D24        0.04944   0.00144   0.01092   0.05137   0.06229   0.11173
   D25       -3.13039   0.00142   0.01036   0.04721   0.05756  -3.07283
   D26       -1.75443  -0.00059  -0.04678  -0.00306  -0.04999  -1.80442
   D27        1.84353   0.00048  -0.06754  -0.07539  -0.14278   1.70075
   D28        0.88560   0.00028   0.00009   0.01374   0.01323   0.89883
   D29       -1.14646   0.00003   0.00061   0.01445   0.01540  -1.13106
   D30        3.02976   0.00002   0.00011   0.01781   0.01743   3.04719
   D31       -1.19177   0.00026  -0.00058   0.00887   0.00858  -1.18319
   D32        3.05935   0.00001  -0.00006   0.00958   0.01074   3.07010
   D33        0.95239   0.00000  -0.00055   0.01294   0.01278   0.96517
   D34        3.00748   0.00037  -0.00046   0.00758   0.00791   3.01539
   D35        0.97543   0.00012   0.00007   0.00829   0.01007   0.98550
   D36       -1.13154   0.00011  -0.00043   0.01165   0.01211  -1.11943
   D37        0.36270   0.00083   0.00902  -0.02789  -0.01813   0.34457
   D38       -1.66936   0.00059   0.00955  -0.02718  -0.01597  -1.68533
   D39        2.50687   0.00057   0.00905  -0.02382  -0.01394   2.49293
   D40        2.52025   0.00021   0.00293   0.06249   0.06409   2.58434
   D41        0.61257   0.00045   0.00528   0.05677   0.06020   0.67276
   D42       -1.48449   0.00045   0.02364   0.12323   0.14932  -1.33516
   D43        0.59444   0.00027  -0.00739  -0.01470  -0.02196   0.57248
   D44        2.67519  -0.00024  -0.00541  -0.02177  -0.02750   2.64769
   D45       -1.53382   0.00005  -0.00608  -0.01899  -0.02490  -1.55872
   D46        2.70183   0.00021  -0.00661  -0.01606  -0.02253   2.67930
   D47       -1.50061  -0.00030  -0.00463  -0.02312  -0.02807  -1.52868
   D48        0.57356  -0.00001  -0.00530  -0.02034  -0.02546   0.54809
   D49       -0.15097  -0.00002  -0.00152   0.03870   0.03932  -0.11166
   D50        2.96627  -0.00020   0.00073   0.03407   0.03676   3.00302
   D51       -2.56225  -0.00001   0.00438   0.00326   0.00768  -2.55457
   D52       -0.81722   0.00068   0.00345   0.03305   0.03775  -0.77946
   D53        1.70448  -0.00027   0.00020  -0.00136  -0.00071   1.70378
   D54       -1.41275  -0.00009  -0.00201   0.00329   0.00190  -1.41085
   D55       -0.36632  -0.00046   0.00255  -0.00496  -0.00203  -0.36835
   D56        2.79963  -0.00028   0.00035  -0.00031   0.00058   2.80021
   D57       -2.46519  -0.00023   0.00121  -0.00606  -0.00434  -2.46953
   D58        0.70076  -0.00005  -0.00100  -0.00142  -0.00173   0.69903
   D59        3.12528   0.00009  -0.00097  -0.00159  -0.00244   3.12283
   D60       -0.04047  -0.00008   0.00132  -0.00627  -0.00508  -0.04555
   D61        1.86938   0.00010   0.00649  -0.03731  -0.03090   1.83848
   D62        2.11814  -0.00018   0.00359  -0.02533  -0.02108   2.09706
   D63        0.16271  -0.00061   0.00188  -0.07089  -0.06946   0.09325
   D64        0.41147  -0.00089  -0.00102  -0.05891  -0.05964   0.35183
         Item               Value     Threshold  Converged?
 Maximum Force            0.002194     0.000450     NO 
 RMS     Force            0.000464     0.000300     NO 
 Maximum Displacement     0.340413     0.001800     NO 
 RMS     Displacement     0.082154     0.001200     NO 
 Predicted change in Energy=-1.033989D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 00:52:56 2021, MaxMem=  4294967296 cpu:        48.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.226607   -0.852879   -1.500617
      2          6           0       -3.065354    0.304479   -0.513449
      3          1           0       -2.269303   -1.331263   -1.686175
      4          1           0       -3.623305   -0.479744   -2.439800
      5          1           0       -3.916064   -1.604273   -1.130069
      6          7           0       -2.086483    1.266802   -1.008022
      7          1           0       -2.241994    2.185325   -0.614510
      8          1           0       -2.157362    1.353064   -2.009640
      9          6           0       -2.569659   -0.243010    0.814726
     10          1           0       -4.035834    0.772248   -0.343798
     11          8           0       -3.412739   -0.887467    1.577817
     12          1           0       -4.312396   -0.887491    1.248113
     13          8           0       -1.415680   -0.141675    1.170065
     14          1           0        2.547072    0.600620    1.499046
     15          6           0        3.298766    0.547678    0.715673
     16          7           0        1.653889    1.539747   -0.807802
     17          1           0        3.910304    1.442427    0.768786
     18          1           0        1.928836    2.377179   -0.311389
     19          8           0        0.658489   -0.852903   -0.591750
     20          6           0        2.637807    0.463601   -0.661632
     21          1           0        3.941307   -0.304710    0.910369
     22          6           0        1.858642   -0.834256   -0.788766
     23          1           0        1.515131    1.794556   -1.775410
     24          8           0        2.482123   -1.940628   -1.081028
     25          1           0        3.397649    0.507626   -1.440642
     26          1           0        3.422163   -1.832075   -1.236231
     27         29           0       -0.089772    0.935286    0.105445
     28         17           0       -0.228511    2.776827    1.311141
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529699   0.000000
     3  H    1.086147   2.164402   0.000000
     4  H    1.085663   2.153403   1.768151   0.000000
     5  H    1.085012   2.178822   1.759435   1.750906   0.000000
     6  N    2.456742   1.459061   2.691330   2.731709   3.406661
     7  H    3.314413   2.055655   3.676357   3.513161   4.174850
     8  H    2.503712   2.040237   2.706061   2.386045   3.551411
     9  C    2.482808   1.519706   2.743905   3.429016   2.729115
    10  H    2.152699   1.090606   3.057346   2.476063   2.506076
    11  O    3.084249   2.432037   3.486838   4.043738   2.846013
    12  H    2.955614   2.465564   3.602945   3.773832   2.515274
    13  O    3.304211   2.398895   3.209657   4.244882   3.698882
    14  H    6.666784   5.969687   6.088946   7.399679   7.317508
    15  C    7.032354   6.486286   6.348439   7.676436   7.751866
    16  N    5.479406   4.887103   4.940209   5.881372   6.404147
    17  H    7.832888   7.183235   7.204702   8.411007   8.610463
    18  H    6.198882   5.410994   5.767751   6.596849   7.119344
    19  O    3.989989   3.900343   3.162050   4.678493   4.666999
    20  C    6.068638   5.707304   5.324561   6.576724   6.888306
    21  H    7.582371   7.175770   6.809371   8.275121   8.221347
    22  C    5.134865   5.061448   4.253503   5.736143   5.835807
    23  H    5.437693   4.979329   4.909241   5.658390   6.439440
    24  O    5.826565   6.011419   4.828413   6.423137   6.407210
    25  H    6.762791   6.532332   5.962897   7.160099   7.618857
    26  H    6.725687   6.868417   5.731146   7.274338   7.342529
    27  Cu   3.951797   3.104035   3.619046   4.578912   4.755667
    28  Cl   5.483551   4.182023   5.479520   6.016597   6.225078
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011296   0.000000
     8  H    1.007821   1.626717   0.000000
     9  C    2.415658   2.836704   3.270242   0.000000
    10  H    2.117959   2.299551   2.577020   2.126639   0.000000
    11  O    3.617512   3.952087   4.412006   1.307064   2.614480
    12  H    3.832208   4.147063   4.503022   1.907960   2.316333
    13  O    2.679151   3.046708   3.590942   1.211694   3.161051
    14  H    5.310275   5.469329   5.916819   5.230769   6.838142
    15  C    5.699927   5.928852   6.151854   5.922281   7.414126
    16  N    3.755658   3.953736   4.000612   4.863042   5.759974
    17  H    6.256944   6.349502   6.674145   6.695725   8.051590
    18  H    4.223863   4.186229   4.542014   5.326349   6.176905
    19  O    3.493037   4.200494   3.847820   3.573666   4.973859
    20  C    4.804584   5.174844   5.059834   5.458629   6.688331
    21  H    6.517985   6.838037   6.961928   6.511961   8.146629
    22  C    4.475101   5.095434   4.733201   4.746642   6.125659
    23  H    3.720085   3.951756   3.706344   5.248428   5.823044
    24  O    5.582571   6.289548   5.765028   5.656527   7.098378
    25  H    5.553306   5.941611   5.647714   6.423310   7.518628
    26  H    6.324578   6.971994   6.471041   6.529432   7.949884
    27  Cu   2.310101   2.590944   2.987148   2.835719   3.974897
    28  Cl   3.333280   2.848179   4.095749   3.853157   4.610084
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958169   0.000000
    13  O    2.170417   2.992206   0.000000
    14  H    6.143285   7.023513   4.045075   0.000000
    15  C    6.917169   7.763568   4.786197   1.086977   0.000000
    16  N    6.103544   6.761273   4.020123   2.645994   2.451693
    17  H    7.727218   8.559852   5.571042   1.760773   1.085070
    18  H    6.539070   7.214090   4.441298   2.610758   2.505721
    19  O    4.613362   5.300565   2.812831   3.170316   3.262215
    20  C    6.591632   7.333341   4.489124   2.166919   1.530002
    21  H    7.407232   8.281143   5.365756   1.763535   1.085049
    22  C    5.778495   6.498725   3.877870   2.786914   2.499407
    23  H    6.536152   7.091907   4.584154   3.634894   3.307802
    24  O    6.551946   7.259441   4.847321   3.622008   3.175958
    25  H    7.578836   8.283752   5.514120   3.061682   2.158953
    26  H    7.451646   8.178484   5.661487   3.763712   3.080322
    27  Cu   4.066007   4.739067   2.012782   3.001178   3.464795
    28  Cl   4.861839   5.487195   3.153875   3.532003   4.214898
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.754362   0.000000
    18  H    1.011590   2.442694   0.000000
    19  O    2.600437   4.206412   3.482214   0.000000
    20  C    1.465453   2.150220   2.070530   2.378185   0.000000
    21  H    3.403883   1.753138   3.568650   3.651544   2.181881
    22  C    2.382893   3.437815   3.247482   1.216359   1.519110
    23  H    1.010172   3.511949   1.629098   3.023893   2.066965
    24  O    3.587985   4.111761   4.420626   2.179032   2.445495
    25  H    2.122843   2.453211   2.632081   3.174060   1.089108
    26  H    3.831387   3.870496   4.561050   3.002003   2.493091
    27  Cu   2.059064   4.086297   2.515470   2.059999   2.872382
    28  Cl   3.092525   4.382301   2.728822   4.193174   4.178352
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.739521   0.000000
    23  H    4.184097   2.828803   0.000000
    24  O    2.961607   1.303152   3.920312   0.000000
    25  H    2.546117   2.143393   2.304807   2.638458   0.000000
    26  H    2.685191   1.908000   4.132788   0.958930   2.348741
    27  Cu   4.293611   2.779786   2.617571   4.036489   3.838670
    28  Cl   5.200372   4.669662   3.678579   5.943433   5.086317
                   26         27         28
    26  H    0.000000
    27  Cu   4.668197   0.000000
    28  Cl   6.407691   2.205499   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.64D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.917561    1.850892    1.038334
      2          6           0       -2.796711    0.376014    0.650893
      3          1           0       -1.965573    2.357674    0.909476
      4          1           0       -3.223640    1.932202    2.076779
      5          1           0       -3.660472    2.364881    0.437378
      6          7           0       -1.748133   -0.273874    1.429986
      7          1           0       -1.903006   -1.271059    1.495971
      8          1           0       -1.734572    0.090931    2.369368
      9          6           0       -2.429601    0.279102   -0.820619
     10          1           0       -3.760904   -0.114164    0.790459
     11          8           0       -3.353630    0.524648   -1.711850
     12          1           0       -4.223066    0.674250   -1.337969
     13          8           0       -1.305390    0.026108   -1.195245
     14          1           0        2.641065   -0.803332   -1.511720
     15          6           0        3.451472   -0.413660   -0.901052
     16          7           0        1.970931   -0.624289    1.041738
     17          1           0        4.087418   -1.242849   -0.608831
     18          1           0        2.233683   -1.596074    0.942186
     19          8           0        0.878753    1.432138   -0.116073
     20          6           0        2.901775    0.272457    0.351139
     21          1           0        4.046112    0.262440   -1.506546
     22          6           0        2.090845    1.496824   -0.037465
     23          1           0        1.919979   -0.425434    2.030833
     24          8           0        2.697133    2.615773   -0.317770
     25          1           0        3.723315    0.573148    0.999840
     26          1           0        3.649861    2.582521   -0.214085
     27         29           0        0.139051   -0.476755    0.113194
     28         17           0       -0.032855   -2.660660   -0.142218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7246411      0.3822164      0.3046914
 Leave Link  202 at Sat Jul 24 00:52:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1588.1573406468 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 00:52:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.75D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.31D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 00:52:57 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 00:52:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999911   -0.006449    0.000725    0.011664 Ang=  -1.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04520051966    
 Leave Link  401 at Sat Jul 24 00:53:00 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.46433605535    
 DIIS: error= 9.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46433605535     IErMin= 1 ErrMin= 9.58D-03
 ErrMax= 9.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 1.70D-01
 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.58D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.436 Goal=   None    Shift=    0.000
 Gap=     0.436 Goal=   None    Shift=    0.000
 GapD=    0.436 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.24D-03 MaxDP=6.24D-01              OVMax= 2.33D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.86D-03    CP:  9.81D-01
 E= -2747.47822340282     Delta-E=       -0.013887347471 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.47822340282     IErMin= 2 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.70D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
 Coeff-Com: -0.205D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.204D-01 0.102D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=8.64D-04 MaxDP=7.96D-02 DE=-1.39D-02 OVMax= 5.97D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.39D-04    CP:  9.82D-01  1.00D+00
 E= -2747.47878015951     Delta-E=       -0.000556756693 Rises=F Damp=F
 DIIS: error= 2.81D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47878015951     IErMin= 3 ErrMin= 2.81D-04
 ErrMax= 2.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03
 Coeff-Com: -0.104D-01 0.289D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.288D+00 0.722D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.39D-04 MaxDP=1.13D-01 DE=-5.57D-04 OVMax= 3.24D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-04    CP:  9.86D-01  1.05D+00  6.79D-01
 E= -2747.47886320156     Delta-E=       -0.000083042047 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47886320156     IErMin= 3 ErrMin= 2.81D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 3.67D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
 Coeff-Com: -0.107D-02-0.801D-01 0.418D+00 0.663D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-02-0.799D-01 0.417D+00 0.664D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=2.43D-02 DE=-8.30D-05 OVMax= 2.58D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  9.85D-01  1.05D+00  8.44D-01  8.21D-01
 E= -2747.47892267011     Delta-E=       -0.000059468549 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47892267011     IErMin= 5 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 2.00D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com:  0.500D-03-0.710D-01 0.138D+00 0.325D+00 0.607D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.498D-03-0.708D-01 0.138D+00 0.324D+00 0.608D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.97D-02 DE=-5.95D-05 OVMax= 1.91D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.43D-05    CP:  9.86D-01  1.05D+00  8.50D-01  9.84D-01  8.48D-01
 E= -2747.47894408328     Delta-E=       -0.000021413178 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47894408328     IErMin= 6 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 3.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com:  0.360D-03 0.797D-02-0.864D-01-0.115D+00 0.103D+00 0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.359D-03 0.795D-02-0.862D-01-0.114D+00 0.103D+00 0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.52D-02 DE=-2.14D-05 OVMax= 3.26D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  9.87D-01  1.05D+00  8.93D-01  1.04D+00  1.23D+00
                    CP:  2.11D+00
 E= -2747.47897320903     Delta-E=       -0.000029125744 Rises=F Damp=F
 DIIS: error= 2.28D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47897320903     IErMin= 7 ErrMin= 2.28D-04
 ErrMax= 2.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.50D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03
 Coeff-Com: -0.343D-03 0.888D-01-0.218D+00-0.457D+00-0.649D+00 0.755D+00
 Coeff-Com:  0.148D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.343D-03 0.886D-01-0.218D+00-0.456D+00-0.648D+00 0.754D+00
 Coeff:      0.148D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.91D-04 MaxDP=5.97D-02 DE=-2.91D-05 OVMax= 7.09D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.69D-05    CP:  9.89D-01  1.07D+00  8.68D-01  1.30D+00  1.69D+00
                    CP:  3.00D+00  2.42D+00
 E= -2747.47902342796     Delta-E=       -0.000050218938 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47902342796     IErMin= 8 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 1.19D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com: -0.422D-03 0.385D-01-0.471D-01-0.141D+00-0.366D+00-0.459D+00
 Coeff-Com:  0.678D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.421D-03 0.384D-01-0.470D-01-0.141D+00-0.365D+00-0.458D+00
 Coeff:      0.677D+00 0.130D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=6.10D-02 DE=-5.02D-05 OVMax= 7.49D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.03D-05    CP:  9.90D-01  1.08D+00  8.52D-01  1.43D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  2.51D+00
 E= -2747.47905809238     Delta-E=       -0.000034664416 Rises=F Damp=F
 DIIS: error= 9.74D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47905809238     IErMin= 9 ErrMin= 9.74D-05
 ErrMax= 9.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 6.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-04-0.554D-01 0.154D+00 0.309D+00 0.366D+00-0.830D+00
 Coeff-Com: -0.934D+00 0.624D+00 0.137D+01
 Coeff:      0.893D-04-0.554D-01 0.154D+00 0.309D+00 0.366D+00-0.830D+00
 Coeff:     -0.934D+00 0.624D+00 0.137D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.42D-04 MaxDP=8.02D-02 DE=-3.47D-05 OVMax= 7.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-04    CP:  9.92D-01  1.10D+00  8.30D-01  1.57D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.47907455477     Delta-E=       -0.000016462385 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47907455477     IErMin=10 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 2.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-04-0.223D-01 0.497D-01 0.111D+00 0.163D+00-0.158D+00
 Coeff-Com: -0.388D+00-0.271D-01 0.391D+00 0.880D+00
 Coeff:      0.984D-04-0.223D-01 0.497D-01 0.111D+00 0.163D+00-0.158D+00
 Coeff:     -0.388D+00-0.271D-01 0.391D+00 0.880D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=9.46D-05 MaxDP=2.38D-02 DE=-1.65D-05 OVMax= 1.65D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.93D-01  1.10D+00  8.19D-01  1.59D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.35D+00
 E= -2747.47907563724     Delta-E=       -0.000001082478 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47907563724     IErMin=11 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 3.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-05 0.847D-02-0.250D-01-0.531D-01-0.423D-01 0.123D+00
 Coeff-Com:  0.175D+00-0.161D+00-0.230D+00 0.184D+00 0.102D+01
 Coeff:     -0.351D-05 0.847D-02-0.250D-01-0.531D-01-0.423D-01 0.123D+00
 Coeff:      0.175D+00-0.161D+00-0.230D+00 0.184D+00 0.102D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=8.01D-03 DE=-1.08D-06 OVMax= 6.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.93D-01  1.10D+00  8.16D-01  1.58D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.63D+00
 E= -2747.47907591492     Delta-E=       -0.000000277672 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47907591492     IErMin=12 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.738D-02-0.181D-01-0.416D-01-0.416D-01 0.579D-01
 Coeff-Com:  0.154D+00-0.654D-01-0.150D+00-0.886D-01 0.414D+00 0.772D+00
 Coeff:     -0.211D-04 0.738D-02-0.181D-01-0.416D-01-0.416D-01 0.579D-01
 Coeff:      0.154D+00-0.654D-01-0.150D+00-0.886D-01 0.414D+00 0.772D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=2.54D-03 DE=-2.78D-07 OVMax= 2.33D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.93D-01  1.10D+00  8.15D-01  1.57D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.88D+00  1.49D+00
 E= -2747.47907603451     Delta-E=       -0.000000119594 Rises=F Damp=F
 DIIS: error= 9.97D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47907603451     IErMin=13 ErrMin= 9.97D-06
 ErrMax= 9.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 8.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-05-0.345D-02 0.112D-01 0.223D-01 0.179D-01-0.670D-01
 Coeff-Com: -0.627D-01 0.744D-01 0.108D+00-0.115D+00-0.538D+00 0.174D+00
 Coeff-Com:  0.138D+01
 Coeff:     -0.292D-05-0.345D-02 0.112D-01 0.223D-01 0.179D-01-0.670D-01
 Coeff:     -0.627D-01 0.744D-01 0.108D+00-0.115D+00-0.538D+00 0.174D+00
 Coeff:      0.138D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=3.62D-03 DE=-1.20D-07 OVMax= 2.85D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.93D-01  1.10D+00  8.12D-01  1.56D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  2.19D+00  1.97D+00  2.23D+00
 E= -2747.47907619859     Delta-E=       -0.000000164079 Rises=F Damp=F
 DIIS: error= 7.78D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47907619859     IErMin=14 ErrMin= 7.78D-06
 ErrMax= 7.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 5.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.668D-02 0.159D-01 0.386D-01 0.334D-01-0.427D-01
 Coeff-Com: -0.153D+00 0.803D-01 0.129D+00 0.574D-01-0.500D+00-0.818D+00
 Coeff-Com:  0.181D+00 0.198D+01
 Coeff:      0.181D-04-0.668D-02 0.159D-01 0.386D-01 0.334D-01-0.427D-01
 Coeff:     -0.153D+00 0.803D-01 0.129D+00 0.574D-01-0.500D+00-0.818D+00
 Coeff:      0.181D+00 0.198D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=5.86D-03 DE=-1.64D-07 OVMax= 5.04D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  9.93D-01  1.10D+00  8.06D-01  1.56D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  2.66D+00  2.58D+00  3.00D+00  2.80D+00
 E= -2747.47907639546     Delta-E=       -0.000000196875 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47907639546     IErMin=15 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 3.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-05-0.295D-03-0.847D-03 0.172D-02-0.170D-02 0.266D-01
 Coeff-Com: -0.245D-01 0.491D-03-0.199D-01 0.572D-01 0.786D-01-0.362D+00
 Coeff-Com: -0.587D+00 0.743D+00 0.109D+01
 Coeff:      0.632D-05-0.295D-03-0.847D-03 0.172D-02-0.170D-02 0.266D-01
 Coeff:     -0.245D-01 0.491D-03-0.199D-01 0.572D-01 0.786D-01-0.362D+00
 Coeff:     -0.587D+00 0.743D+00 0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=2.27D-03 DE=-1.97D-07 OVMax= 2.91D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  9.93D-01  1.10D+00  8.03D-01  1.56D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  2.86D+00  2.75D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2747.47907644257     Delta-E=       -0.000000047103 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47907644257     IErMin=16 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-05 0.202D-02-0.556D-02-0.111D-01-0.130D-01 0.284D-01
 Coeff-Com:  0.343D-01-0.227D-01-0.514D-01 0.676D-02 0.207D+00 0.123D+00
 Coeff-Com: -0.311D+00-0.342D+00 0.421D+00 0.934D+00
 Coeff:     -0.332D-05 0.202D-02-0.556D-02-0.111D-01-0.130D-01 0.284D-01
 Coeff:      0.343D-01-0.227D-01-0.514D-01 0.676D-02 0.207D+00 0.123D+00
 Coeff:     -0.311D+00-0.342D+00 0.421D+00 0.934D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=1.19D-03 DE=-4.71D-08 OVMax= 1.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.52D-07    CP:  9.93D-01  1.10D+00  8.02D-01  1.57D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  2.86D+00  2.62D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.50D+00
 E= -2747.47907644893     Delta-E=       -0.000000006361 Rises=F Damp=F
 DIIS: error= 5.46D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47907644893     IErMin=17 ErrMin= 5.46D-07
 ErrMax= 5.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 3.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.536D-03-0.128D-02-0.275D-02-0.376D-02 0.447D-02
 Coeff-Com:  0.101D-01-0.457D-02-0.989D-02-0.626D-02 0.481D-01 0.104D+00
 Coeff-Com:  0.124D-01-0.227D+00-0.105D+00 0.226D+00 0.956D+00
 Coeff:     -0.168D-05 0.536D-03-0.128D-02-0.275D-02-0.376D-02 0.447D-02
 Coeff:      0.101D-01-0.457D-02-0.989D-02-0.626D-02 0.481D-01 0.104D+00
 Coeff:      0.124D-01-0.227D+00-0.105D+00 0.226D+00 0.956D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=4.60D-04 DE=-6.36D-09 OVMax= 2.64D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.83D-07    CP:  9.93D-01  1.10D+00  8.01D-01  1.57D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  2.83D+00  2.52D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.68D+00  1.38D+00
 E= -2747.47907644970     Delta-E=       -0.000000000769 Rises=F Damp=F
 DIIS: error= 4.10D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47907644970     IErMin=18 ErrMin= 4.10D-07
 ErrMax= 4.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 6.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-06-0.369D-03 0.979D-03 0.224D-02 0.168D-02-0.379D-02
 Coeff-Com: -0.807D-02 0.577D-02 0.894D-02-0.334D-02-0.395D-01-0.118D-01
 Coeff-Com:  0.659D-01 0.562D-01-0.109D+00-0.203D+00 0.118D+00 0.112D+01
 Coeff:      0.541D-06-0.369D-03 0.979D-03 0.224D-02 0.168D-02-0.379D-02
 Coeff:     -0.807D-02 0.577D-02 0.894D-02-0.334D-02-0.395D-01-0.118D-01
 Coeff:      0.659D-01 0.562D-01-0.109D+00-0.203D+00 0.118D+00 0.112D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=2.44D-04 DE=-7.69D-10 OVMax= 1.17D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  9.93D-01  1.10D+00  8.01D-01  1.57D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  2.81D+00  2.47D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.74D+00  1.64D+00  1.60D+00
 E= -2747.47907645006     Delta-E=       -0.000000000365 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47907645006     IErMin=19 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-06-0.505D-04 0.104D-03 0.300D-03 0.254D-03 0.100D-03
 Coeff-Com: -0.151D-02 0.102D-02 0.584D-03-0.700D-03-0.893D-02-0.153D-01
 Coeff-Com: -0.149D-03 0.420D-01 0.131D-01-0.563D-01-0.177D+00 0.122D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.177D-06-0.505D-04 0.104D-03 0.300D-03 0.254D-03 0.100D-03
 Coeff:     -0.151D-02 0.102D-02 0.584D-03-0.700D-03-0.893D-02-0.153D-01
 Coeff:     -0.149D-03 0.420D-01 0.131D-01-0.563D-01-0.177D+00 0.122D+00
 Coeff:      0.108D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.60D-07 MaxDP=6.16D-05 DE=-3.65D-10 OVMax= 7.47D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.93D-08    CP:  9.93D-01  1.10D+00  8.01D-01  1.57D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  2.81D+00  2.45D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.76D+00  1.74D+00  1.79D+00  1.56D+00
 E= -2747.47907645004     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47907645006     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 5.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-06 0.155D-03-0.383D-03-0.966D-03-0.534D-03 0.869D-03
 Coeff-Com:  0.405D-02-0.284D-02-0.332D-02 0.141D-02 0.182D-01 0.977D-02
 Coeff-Com: -0.264D-01-0.381D-01 0.425D-01 0.107D+00 0.671D-02-0.523D+00
 Coeff-Com: -0.285D+00 0.169D+01
 Coeff:     -0.245D-06 0.155D-03-0.383D-03-0.966D-03-0.534D-03 0.869D-03
 Coeff:      0.405D-02-0.284D-02-0.332D-02 0.141D-02 0.182D-01 0.977D-02
 Coeff:     -0.264D-01-0.381D-01 0.425D-01 0.107D+00 0.671D-02-0.523D+00
 Coeff:     -0.285D+00 0.169D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=6.14D-05 DE= 2.00D-11 OVMax= 1.08D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47907645011     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47907645011     IErMin=20 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 3.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-05-0.685D-05-0.588D-04-0.442D-04-0.251D-03 0.656D-03
 Coeff-Com: -0.704D-03 0.258D-04 0.878D-03 0.506D-02 0.980D-02 0.292D-02
 Coeff-Com: -0.264D-01-0.147D-01 0.268D-01 0.117D+00-0.419D-01-0.690D+00
 Coeff-Com: -0.228D+00 0.184D+01
 Coeff:      0.628D-05-0.685D-05-0.588D-04-0.442D-04-0.251D-03 0.656D-03
 Coeff:     -0.704D-03 0.258D-04 0.878D-03 0.506D-02 0.980D-02 0.292D-02
 Coeff:     -0.264D-01-0.147D-01 0.268D-01 0.117D+00-0.419D-01-0.690D+00
 Coeff:     -0.228D+00 0.184D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=7.80D-05 DE=-6.37D-11 OVMax= 1.44D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.12D-07    CP:  1.00D+00
 E= -2747.47907645019     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47907645019     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-05 0.587D-04-0.221D-03 0.264D-03-0.476D-03 0.602D-03
 Coeff-Com:  0.165D-03-0.969D-03-0.377D-02 0.254D-02 0.115D-01 0.347D-02
 Coeff-Com: -0.259D-01-0.390D-01 0.413D-01 0.259D+00-0.703D-01-0.104D+01
 Coeff-Com:  0.556D+00 0.131D+01
 Coeff:      0.433D-05 0.587D-04-0.221D-03 0.264D-03-0.476D-03 0.602D-03
 Coeff:      0.165D-03-0.969D-03-0.377D-02 0.254D-02 0.115D-01 0.347D-02
 Coeff:     -0.259D-01-0.390D-01 0.413D-01 0.259D+00-0.703D-01-0.104D+01
 Coeff:      0.556D+00 0.131D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=6.31D-05 DE=-8.91D-11 OVMax= 1.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.00D+00  1.79D+00
 E= -2747.47907645025     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 6.68D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47907645025     IErMin=20 ErrMin= 6.68D-08
 ErrMax= 6.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 9.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.295D-04 0.107D-03-0.258D-03 0.403D-03 0.571D-05
 Coeff-Com: -0.705D-03-0.279D-02-0.269D-02 0.124D-02 0.103D-01 0.890D-04
 Coeff-Com: -0.178D-01-0.321D-01 0.778D-01 0.253D+00-0.146D+00-0.625D+00
 Coeff-Com:  0.285D+00 0.120D+01
 Coeff:      0.194D-04-0.295D-04 0.107D-03-0.258D-03 0.403D-03 0.571D-05
 Coeff:     -0.705D-03-0.279D-02-0.269D-02 0.124D-02 0.103D-01 0.890D-04
 Coeff:     -0.178D-01-0.321D-01 0.778D-01 0.253D+00-0.146D+00-0.625D+00
 Coeff:      0.285D+00 0.120D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.84D-05 DE=-5.64D-11 OVMax= 6.14D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  2.18D+00  1.71D+00
 E= -2747.47907645024     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 3.80D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47907645025     IErMin=20 ErrMin= 3.80D-08
 ErrMax= 3.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-04-0.489D-04 0.267D-04-0.433D-04-0.279D-04 0.108D-03
 Coeff-Com:  0.311D-03-0.188D-02-0.363D-02 0.262D-02 0.883D-02 0.681D-02
 Coeff-Com: -0.247D-01-0.594D-01 0.109D+00 0.292D+00-0.385D+00-0.332D+00
 Coeff-Com:  0.369D+00 0.102D+01
 Coeff:      0.609D-04-0.489D-04 0.267D-04-0.433D-04-0.279D-04 0.108D-03
 Coeff:      0.311D-03-0.188D-02-0.363D-02 0.262D-02 0.883D-02 0.681D-02
 Coeff:     -0.247D-01-0.594D-01 0.109D+00 0.292D+00-0.385D+00-0.332D+00
 Coeff:      0.369D+00 0.102D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.68D-08 MaxDP=1.30D-05 DE= 1.09D-11 OVMax= 2.25D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.00D+00  2.32D+00  1.91D+00  1.51D+00
 E= -2747.47907645025     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47907645025     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-04 0.844D-04-0.137D-03-0.192D-04 0.273D-03 0.138D-02
 Coeff-Com:  0.952D-03-0.148D-02-0.402D-02 0.178D-02 0.916D-02 0.808D-02
 Coeff-Com: -0.472D-01-0.849D-01 0.131D+00 0.174D+00-0.182D+00-0.415D+00
 Coeff-Com:  0.184D+00 0.122D+01
 Coeff:     -0.349D-04 0.844D-04-0.137D-03-0.192D-04 0.273D-03 0.138D-02
 Coeff:      0.952D-03-0.148D-02-0.402D-02 0.178D-02 0.916D-02 0.808D-02
 Coeff:     -0.472D-01-0.849D-01 0.131D+00 0.174D+00-0.182D+00-0.415D+00
 Coeff:      0.184D+00 0.122D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.79D-08 MaxDP=1.22D-05 DE=-5.46D-12 OVMax= 1.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  2.44D+00  1.96D+00  1.90D+00  1.94D+00
 E= -2747.47907645026     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47907645026     IErMin=20 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 4.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05-0.275D-04-0.583D-05 0.296D-04 0.522D-03 0.906D-03
 Coeff-Com: -0.575D-04-0.229D-02-0.581D-03 0.284D-02 0.716D-02-0.108D-01
 Coeff-Com: -0.489D-01 0.152D-01 0.976D-01 0.284D-02-0.158D+00-0.176D+00
 Coeff-Com:  0.240D+00 0.103D+01
 Coeff:      0.141D-05-0.275D-04-0.583D-05 0.296D-04 0.522D-03 0.906D-03
 Coeff:     -0.575D-04-0.229D-02-0.581D-03 0.284D-02 0.716D-02-0.108D-01
 Coeff:     -0.489D-01 0.152D-01 0.976D-01 0.284D-02-0.158D+00-0.176D+00
 Coeff:      0.240D+00 0.103D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=4.74D-06 DE=-1.82D-11 OVMax= 4.93D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.00D+00  2.48D+00  1.97D+00  2.08D+00  2.42D+00
                    CP:  1.44D+00
 E= -2747.47907645022     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47907645026     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-14 BMatP= 1.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-04-0.275D-04-0.120D-03-0.147D-03 0.126D-03 0.246D-03
 Coeff-Com:  0.227D-03-0.395D-03-0.112D-02-0.249D-06 0.790D-02 0.107D-01
 Coeff-Com: -0.204D-01-0.381D-01 0.444D-01 0.972D-01-0.809D-01-0.325D+00
 Coeff-Com:  0.177D+00 0.113D+01
 Coeff:      0.363D-04-0.275D-04-0.120D-03-0.147D-03 0.126D-03 0.246D-03
 Coeff:      0.227D-03-0.395D-03-0.112D-02-0.249D-06 0.790D-02 0.107D-01
 Coeff:     -0.204D-01-0.381D-01 0.444D-01 0.972D-01-0.809D-01-0.325D+00
 Coeff:      0.177D+00 0.113D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.27D-06 DE= 4.18D-11 OVMax= 2.96D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.88D-09    CP:  1.00D+00  2.49D+00  2.01D+00  2.18D+00  2.62D+00
                    CP:  1.62D+00  1.76D+00
 E= -2747.47907645023     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47907645026     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-14 BMatP= 8.18D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04 0.135D-04-0.210D-03-0.562D-03-0.187D-03 0.128D-02
 Coeff-Com:  0.609D-03-0.116D-02-0.394D-02 0.447D-02 0.277D-01-0.334D-02
 Coeff-Com: -0.614D-01-0.160D-02 0.950D-01 0.878D-01-0.162D+00-0.509D+00
 Coeff-Com:  0.161D+00 0.137D+01
 Coeff:      0.112D-04 0.135D-04-0.210D-03-0.562D-03-0.187D-03 0.128D-02
 Coeff:      0.609D-03-0.116D-02-0.394D-02 0.447D-02 0.277D-01-0.334D-02
 Coeff:     -0.614D-01-0.160D-02 0.950D-01 0.878D-01-0.162D+00-0.509D+00
 Coeff:      0.161D+00 0.137D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=9.84D-09 MaxDP=1.47D-06 DE=-9.09D-12 OVMax= 3.90D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.11D-09    CP:  1.00D+00  2.50D+00  2.06D+00  2.28D+00  2.70D+00
                    CP:  1.73D+00  2.61D+00  1.42D+00
 E= -2747.47907645021     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 9.00D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47907645026     IErMin=20 ErrMin= 9.00D-09
 ErrMax= 9.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-14 BMatP= 5.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.07D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.15D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.69D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.53D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.58D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.140D-03-0.149D-03-0.155D-02-0.460D-03 0.800D-02 0.762D-03
 Coeff-Com: -0.941D-03-0.155D-01-0.236D-01 0.598D-01 0.137D+00-0.195D+00
 Coeff-Com: -0.706D+00 0.149D+00 0.159D+01
 Coeff:      0.140D-03-0.149D-03-0.155D-02-0.460D-03 0.800D-02 0.762D-03
 Coeff:     -0.941D-03-0.155D-01-0.236D-01 0.598D-01 0.137D+00-0.195D+00
 Coeff:     -0.706D+00 0.149D+00 0.159D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=2.95D-06 DE= 1.91D-11 OVMax= 5.00D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.91D-09    CP:  1.00D+00  2.51D+00  2.12D+00  2.41D+00  2.74D+00
                    CP:  1.93D+00  3.00D+00  1.66D+00  2.43D+00
 E= -2747.47907645030     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 5.74D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47907645030     IErMin=16 ErrMin= 5.74D-09
 ErrMax= 5.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 3.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.134D-03-0.997D-03-0.560D-02-0.449D-02 0.149D-01 0.204D-01
 Coeff-Com: -0.207D-01-0.603D-01 0.163D-01 0.193D+00 0.596D-01-0.652D+00
 Coeff-Com: -0.662D+00 0.947D+00 0.115D+01
 Coeff:      0.134D-03-0.997D-03-0.560D-02-0.449D-02 0.149D-01 0.204D-01
 Coeff:     -0.207D-01-0.603D-01 0.163D-01 0.193D+00 0.596D-01-0.652D+00
 Coeff:     -0.662D+00 0.947D+00 0.115D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.92D-06 DE=-8.82D-11 OVMax= 5.17D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.01D-09    CP:  1.00D+00  2.52D+00  2.13D+00  2.49D+00  2.91D+00
                    CP:  2.07D+00  3.00D+00  1.98D+00  3.00D+00  2.15D+00
 E= -2747.47907645029     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.86D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.47907645030     IErMin=16 ErrMin= 1.86D-09
 ErrMax= 1.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-15 BMatP= 1.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.62D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.359D-03 0.911D-03-0.142D-02-0.267D-02 0.256D-03 0.809D-02
 Coeff-Com:  0.177D-02-0.315D-01-0.244D-01 0.147D+00 0.161D+00-0.310D+00
 Coeff-Com: -0.326D+00 0.210D+00 0.117D+01
 Coeff:      0.359D-03 0.911D-03-0.142D-02-0.267D-02 0.256D-03 0.809D-02
 Coeff:      0.177D-02-0.315D-01-0.244D-01 0.147D+00 0.161D+00-0.310D+00
 Coeff:     -0.326D+00 0.210D+00 0.117D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.19D-09 MaxDP=1.46D-06 DE= 1.00D-11 OVMax= 2.31D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.79D-09    CP:  1.00D+00  2.52D+00  2.15D+00  2.55D+00  2.93D+00
                    CP:  2.11D+00  3.00D+00  1.90D+00  3.00D+00  2.61D+00
                    CP:  1.48D+00
 E= -2747.47907645033     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 8.15D-10 at cycle  32 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47907645033     IErMin=16 ErrMin= 8.15D-10
 ErrMax= 8.15D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-16 BMatP= 4.15D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.57D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.137D-02 0.733D-03-0.395D-02-0.160D-02 0.572D-02 0.453D-02
 Coeff-Com: -0.152D-01-0.226D-01 0.629D-01 0.127D+00-0.656D-01-0.248D+00
 Coeff-Com: -0.255D-01 0.501D+00 0.679D+00
 Coeff:      0.137D-02 0.733D-03-0.395D-02-0.160D-02 0.572D-02 0.453D-02
 Coeff:     -0.152D-01-0.226D-01 0.629D-01 0.127D+00-0.656D-01-0.248D+00
 Coeff:     -0.255D-01 0.501D+00 0.679D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.73D-09 MaxDP=3.40D-07 DE=-4.27D-11 OVMax= 2.77D-08

 SCF Done:  E(UBHandHLYP) =  -2747.47907645     A.U. after   32 cycles
            NFock= 32  Conv=0.17D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739265149473D+03 PE=-9.684391727554D+03 EE= 2.609490160984D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 00:57:26 2021, MaxMem=  4294967296 cpu:      4248.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12667458D+03


 **** Warning!!: The largest beta MO coefficient is  0.12663503D+03

 Leave Link  801 at Sat Jul 24 00:57:27 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 00:57:29 2021, MaxMem=  4294967296 cpu:        29.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 00:57:29 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 01:01:53 2021, MaxMem=  4294967296 cpu:      4165.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 3.09D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 5.80D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.44D-01 2.17D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 7.73D-03 8.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.49D-05 7.92D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.74D-07 6.96D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.18D-09 6.10D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.58D-11 6.63D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.48D-15 3.70D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-15 5.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 01:19:32 2021, MaxMem=  4294967296 cpu:     16919.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 01:19:34 2021, MaxMem=  4294967296 cpu:        19.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 01:19:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 01:23:10 2021, MaxMem=  4294967296 cpu:      3447.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.17362957D-01 2.08902454D+00 2.28331779D+00
 Polarizability= 1.44322735D+02-1.22908538D+00 1.23322266D+02
                -9.19875598D-01 1.10212724D+00 1.01508499D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017692   -0.000061835   -0.000009065
      2        6           0.000075076    0.000010608   -0.000057116
      3        1          -0.000054036    0.000014979    0.000000829
      4        1          -0.000014205    0.000014069    0.000010169
      5        1          -0.000012903   -0.000012350   -0.000006390
      6        7          -0.000011791   -0.000252939   -0.000220288
      7        1           0.000028556   -0.000076487    0.000045342
      8        1           0.000003108   -0.000090032   -0.000032905
      9        6          -0.000222577    0.000216548    0.000075238
     10        1          -0.000002310    0.000002920    0.000012417
     11        8           0.000026853    0.000017057    0.000037998
     12        1           0.000004993    0.000007042   -0.000016984
     13        8           0.000071972   -0.000313565   -0.000079988
     14        1           0.000663611   -0.000495185   -0.000050393
     15        6           0.000585264   -0.000019502    0.000619396
     16        7           0.000637706    0.000837460   -0.000154111
     17        1          -0.000049012    0.000084907    0.000010766
     18        1           0.000320314    0.000075996   -0.000124319
     19        8           0.001039993   -0.000377681   -0.000667596
     20        6           0.000560450   -0.000138836    0.000103867
     21        1          -0.000195038   -0.000287294   -0.000572827
     22        6          -0.000765396    0.000092767    0.000236649
     23        1           0.000022354    0.000073231    0.000004115
     24        8          -0.000183859    0.000117026    0.000034029
     25        1          -0.000093795   -0.000018223   -0.000060200
     26        1           0.000014379    0.000013438    0.000011013
     27       29          -0.001997611   -0.000834239    0.001056321
     28       17          -0.000434407    0.001400122   -0.000205969
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001997611 RMS     0.000411407
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 01:23:10 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001243485 RMS     0.000374152
 Search for a local minimum.
 Step number  17 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37415D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.05D-03 DEPred=-1.03D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 7.71D-01 DXNew= 5.0454D+00 2.3132D+00
 Trust test= 1.02D+00 RLast= 7.71D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00041   0.00166   0.00215   0.00235   0.00275
     Eigenvalues ---    0.00360   0.00403   0.00886   0.00959   0.01245
     Eigenvalues ---    0.01324   0.01527   0.02551   0.03161   0.03249
     Eigenvalues ---    0.03893   0.03935   0.04208   0.04308   0.04529
     Eigenvalues ---    0.04709   0.04765   0.04899   0.05239   0.05476
     Eigenvalues ---    0.05586   0.05690   0.05854   0.06131   0.06866
     Eigenvalues ---    0.08873   0.09244   0.10540   0.11559   0.13073
     Eigenvalues ---    0.13278   0.13818   0.15626   0.15847   0.16182
     Eigenvalues ---    0.16267   0.16507   0.16559   0.17778   0.18284
     Eigenvalues ---    0.19201   0.20793   0.22080   0.22122   0.23791
     Eigenvalues ---    0.25681   0.25926   0.27146   0.29631   0.30697
     Eigenvalues ---    0.31530   0.32723   0.34469   0.34951   0.36107
     Eigenvalues ---    0.36242   0.36296   0.36708   0.36854   0.37850
     Eigenvalues ---    0.39627   0.43042   0.47123   0.47589   0.47680
     Eigenvalues ---    0.48352   0.51844   0.53421   0.56218   0.56478
     Eigenvalues ---    0.85753   0.87491   1.14594
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16
 RFO step:  Lambda=-9.38687668D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.05D-03 SmlDif=  1.00D-05
 RMS Error=  0.4523423926D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    2.67306   -1.67306
 Iteration  1 RMS(Cart)=  0.16969519 RMS(Int)=  0.17081647
 Iteration  2 RMS(Cart)=  0.08339612 RMS(Int)=  0.14056886
 Iteration  3 RMS(Cart)=  0.02792896 RMS(Int)=  0.11309754
 Iteration  4 RMS(Cart)=  0.02446950 RMS(Int)=  0.08701756
 Iteration  5 RMS(Cart)=  0.02415306 RMS(Int)=  0.06196197
 Iteration  6 RMS(Cart)=  0.02357710 RMS(Int)=  0.03807158
 Iteration  7 RMS(Cart)=  0.02290334 RMS(Int)=  0.01655304
 Iteration  8 RMS(Cart)=  0.01229023 RMS(Int)=  0.01002469
 Iteration  9 RMS(Cart)=  0.00015070 RMS(Int)=  0.01002447
 Iteration 10 RMS(Cart)=  0.00000401 RMS(Int)=  0.01002447
 Iteration 11 RMS(Cart)=  0.00000008 RMS(Int)=  0.01002447
 ITry= 1 IFail=0 DXMaxC= 9.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89071   0.00005   0.00081  -0.00040   0.00042   2.89113
    R2        2.05252  -0.00005  -0.00106   0.00052  -0.00055   2.05197
    R3        2.05161   0.00000   0.00000   0.00015   0.00015   2.05176
    R4        2.05038   0.00001   0.00006   0.00011   0.00017   2.05054
    R5        2.75722  -0.00019  -0.00294   0.00217  -0.00076   2.75646
    R6        2.87183   0.00006   0.00109   0.00051   0.00160   2.87343
    R7        2.06095   0.00001   0.00021  -0.00023  -0.00002   2.06093
    R8        1.91107  -0.00006   0.00020  -0.00057  -0.00037   1.91071
    R9        1.90451   0.00002  -0.00037   0.00039   0.00002   1.90453
   R10        2.46999  -0.00002   0.00154   0.00266   0.00421   2.47420
   R11        2.28977   0.00025  -0.00006  -0.00312  -0.00318   2.28659
   R12        1.81068   0.00000  -0.00010  -0.00014  -0.00024   1.81044
   R13        3.80361   0.00024   0.01743   0.06450   0.08193   3.88553
   R14        2.05409  -0.00032  -0.00015   0.00012  -0.00301   2.05108
   R15        6.67452   0.00052   0.90917   0.90389   1.80746   8.48198
   R16        2.05048   0.00004  -0.00023   0.00013  -0.00010   2.05039
   R17        2.89128  -0.00032  -0.00067  -0.00216   0.00224   2.89352
   R18        2.05045   0.00001  -0.00011   0.00001  -0.00010   2.05034
   R19        7.96500   0.00106   0.72457   0.70467   1.41632   9.38132
   R20        1.91163   0.00009  -0.00023  -0.00033  -0.00056   1.91107
   R21        2.76930   0.00009  -0.00433  -0.00074  -0.00507   2.76423
   R22        1.90895   0.00001  -0.00002   0.00028   0.00026   1.90921
   R23        2.29859  -0.00010   0.00125  -0.00156   0.01326   2.31184
   R24        3.89283   0.00028  -0.04356   0.00624  -0.01920   3.87363
   R25        2.87070   0.00081  -0.00312   0.00294  -0.00525   2.86545
   R26        2.05812  -0.00002  -0.00015   0.00015   0.00000   2.05812
   R27        2.46260  -0.00020  -0.00092   0.00093   0.00001   2.46261
   R28        1.81211   0.00001   0.00004   0.00009   0.00014   1.81225
   R29        4.16779   0.00070   0.00939  -0.03364  -0.00667   4.16112
    A1        1.92898   0.00003   0.00040  -0.00384  -0.00345   1.92553
    A2        1.91426  -0.00003  -0.00197   0.00163  -0.00034   1.91391
    A3        1.95040   0.00001   0.00152  -0.00234  -0.00082   1.94958
    A4        1.90248   0.00001  -0.00087   0.00268   0.00180   1.90429
    A5        1.88956  -0.00001   0.00119   0.00143   0.00262   1.89218
    A6        1.87682   0.00000  -0.00030   0.00069   0.00039   1.87720
    A7        1.92942  -0.00022   0.00342  -0.00395  -0.00054   1.92888
    A8        1.90267  -0.00003  -0.00077  -0.00130  -0.00208   1.90059
    A9        1.90825  -0.00002  -0.00401   0.00516   0.00115   1.90940
   A10        1.89128   0.00016   0.00744  -0.00542   0.00202   1.89330
   A11        1.94640   0.00015  -0.00196   0.00057  -0.00139   1.94502
   A12        1.88475  -0.00003  -0.00415   0.00501   0.00085   1.88560
   A13        1.94334  -0.00001  -0.00208   0.00462   0.00253   1.94587
   A14        1.92426  -0.00007   0.00156  -0.00089   0.00067   1.92493
   A15        1.87357   0.00008   0.00646  -0.00402   0.00243   1.87600
   A16        2.06858  -0.00019  -0.00459  -0.00031  -0.00491   2.06366
   A17        2.13745   0.00038   0.00730  -0.00596   0.00133   2.13878
   A18        2.07638  -0.00019  -0.00297   0.00640   0.00342   2.07980
   A19        1.98750  -0.00003  -0.00188  -0.00048  -0.00236   1.98514
   A20        2.11414   0.00064   0.00797  -0.02657  -0.01860   2.09554
   A21        1.89053   0.00000   0.00568   0.00464   0.00259   1.89312
   A22        1.93124   0.00011  -0.00137   0.00087  -0.00061   1.93063
   A23        1.89490   0.00002  -0.00886  -0.00387  -0.02585   1.86906
   A24        1.91012  -0.00026   0.00259  -0.00010   0.00222   1.91234
   A25        1.88100   0.00004  -0.00295   0.00351  -0.02259   1.85841
   A26        1.59942   0.00057  -0.00195   0.00893   0.01429   1.61371
   A27        1.95431   0.00009   0.00491  -0.00469   0.04210   1.99641
   A28        1.36404  -0.00006  -0.11779  -0.13096  -0.24045   1.12360
   A29        2.65877  -0.00052   0.09105   0.08909   0.12575   2.78452
   A30        1.95679  -0.00037   0.00944   0.00722   0.01665   1.97344
   A31        1.87399   0.00000  -0.00796  -0.01279  -0.02077   1.85322
   A32        1.95304   0.00007   0.00375   0.00227   0.00601   1.95905
   A33        1.98221   0.00000   0.03793   0.01337   0.04664   2.02885
   A34        1.91716  -0.00044   0.00716   0.00192   0.01765   1.93482
   A35        1.92182  -0.00050  -0.01026   0.00329  -0.00562   1.91621
   A36        1.91800   0.00039  -0.00136  -0.00292  -0.01111   1.90689
   A37        1.84904   0.00093  -0.00153   0.00999  -0.00571   1.84333
   A38        1.94700  -0.00043   0.00252  -0.00345  -0.00102   1.94599
   A39        1.90977   0.00006   0.00325  -0.00838   0.00603   1.91580
   A40        2.10089   0.00100  -0.00503   0.01264  -0.01612   2.08478
   A41        2.08907  -0.00059  -0.00019  -0.00538   0.00671   2.09578
   A42        2.09291  -0.00041   0.00512  -0.00721   0.00936   2.10227
   A43        1.99238  -0.00003   0.00063   0.00054   0.00117   1.99355
   A44        1.52461   0.00018   0.00045  -0.02463  -0.03502   1.48959
   A45        1.68723   0.00021  -0.00400  -0.00302  -0.01785   1.66938
   A46        2.77255  -0.00101   0.15286   0.14765   0.29914   3.07169
   A47        1.00651   0.00050  -0.11718  -0.09519  -0.23286   0.77365
   A48        0.96250   0.00048  -0.10674  -0.09110  -0.21816   0.74434
    D1        0.98919   0.00000  -0.00339   0.00050  -0.00290   0.98629
    D2       -1.08800  -0.00004  -0.01408   0.01033  -0.00375  -1.09174
    D3        3.13840   0.00003  -0.00630   0.00208  -0.00423   3.13418
    D4       -1.10884   0.00000  -0.00130  -0.00144  -0.00274  -1.11158
    D5        3.09716  -0.00005  -0.01198   0.00839  -0.00359   3.09357
    D6        1.04037   0.00002  -0.00421   0.00014  -0.00407   1.03630
    D7        3.09472   0.00002  -0.00059  -0.00189  -0.00248   3.09224
    D8        1.01753  -0.00003  -0.01128   0.00794  -0.00333   1.01420
    D9       -1.03925   0.00004  -0.00350  -0.00031  -0.00381  -1.04306
   D10        2.71595   0.00002  -0.04106   0.04153   0.00047   2.71642
   D11        0.63833  -0.00003  -0.04882   0.04418  -0.00464   0.63369
   D12       -1.48316  -0.00005  -0.03543   0.03426  -0.00116  -1.48432
   D13        2.72240  -0.00009  -0.04318   0.03691  -0.00627   2.71614
   D14        0.58904   0.00010  -0.03699   0.03732   0.00033   0.58938
   D15       -1.48858   0.00006  -0.04475   0.03997  -0.00478  -1.49336
   D16       -1.30295   0.00028   0.02321  -0.03913  -0.01593  -1.31888
   D17        1.79586   0.00011   0.01537  -0.03537  -0.02000   1.77586
   D18        2.87942   0.00046   0.01513  -0.03037  -0.01524   2.86418
   D19       -0.30495   0.00030   0.00729  -0.02661  -0.01932  -0.32427
   D20        0.76860   0.00021   0.01559  -0.03083  -0.01523   0.75337
   D21       -2.41577   0.00005   0.00776  -0.02707  -0.01931  -2.43508
   D22       -0.08949  -0.00007  -0.00091  -0.00649  -0.00739  -0.09687
   D23        3.09336   0.00007   0.00641  -0.00981  -0.00341   3.08995
   D24        0.11173   0.00123   0.10421  -0.09771   0.00652   0.11825
   D25       -3.07283   0.00107   0.09631  -0.09409   0.00221  -3.07062
   D26       -1.80442   0.00018  -0.08364   0.33952   0.25341  -1.55101
   D27        1.70075   0.00114  -0.23888   0.19422  -0.04219   1.65856
   D28        0.89883   0.00050   0.02214   0.03843   0.05575   0.95458
   D29       -1.13106  -0.00008   0.02576   0.02326   0.05566  -1.07541
   D30        3.04719  -0.00008   0.02916   0.03343   0.05874   3.10594
   D31       -1.18319   0.00059   0.01435   0.03222   0.05152  -1.13167
   D32        3.07010   0.00002   0.01797   0.01705   0.05143   3.12153
   D33        0.96517   0.00002   0.02138   0.02723   0.05452   1.01969
   D34        3.01539   0.00066   0.01323   0.03087   0.05130   3.06670
   D35        0.98550   0.00008   0.01685   0.01570   0.05121   1.03671
   D36       -1.11943   0.00008   0.02026   0.02588   0.05430  -1.06514
   D37        0.34457   0.00124  -0.03034  -0.00553  -0.02572   0.31885
   D38       -1.68533   0.00067  -0.02672  -0.02070  -0.02581  -1.71114
   D39        2.49293   0.00067  -0.02332  -0.01052  -0.02272   2.47020
   D40        2.58434   0.00012   0.10723   0.08645   0.17143   2.75577
   D41        0.67276   0.00051   0.10071   0.08268   0.15334   0.82611
   D42       -1.33516   0.00077   0.24983   0.29738   0.56600  -0.76916
   D43        0.57248   0.00023  -0.03674  -0.06522  -0.10221   0.47027
   D44        2.64769  -0.00007  -0.04601  -0.05462  -0.10290   2.54479
   D45       -1.55872   0.00033  -0.04165  -0.06052  -0.09967  -1.65839
   D46        2.67930   0.00002  -0.03769  -0.07501  -0.11294   2.56636
   D47       -1.52868  -0.00027  -0.04696  -0.06441  -0.11362  -1.64230
   D48        0.54809   0.00013  -0.04260  -0.07030  -0.11039   0.43770
   D49       -0.11166   0.00036   0.06578   0.03139   0.12126   0.00961
   D50        3.00302   0.00023   0.06150   0.03320   0.11944   3.12246
   D51       -2.55457  -0.00012   0.01285   0.11277   0.12565  -2.42892
   D52       -0.77946   0.00046   0.06317   0.11159   0.17556  -0.60391
   D53        1.70378  -0.00023  -0.00118   0.04596   0.05484   1.75861
   D54       -1.41085  -0.00010   0.00318   0.04412   0.05671  -1.35414
   D55       -0.36835   0.00002  -0.00340   0.03621   0.04012  -0.32824
   D56        2.80021   0.00016   0.00097   0.03438   0.04199   2.84220
   D57       -2.46953  -0.00003  -0.00726   0.03907   0.04140  -2.42813
   D58        0.69903   0.00010  -0.00289   0.03723   0.04327   0.74230
   D59        3.12283   0.00006  -0.00409   0.00031  -0.00381   3.11902
   D60       -0.04555  -0.00004  -0.00849   0.00241  -0.00605  -0.05160
   D61        1.83848   0.00003  -0.05170  -0.11814  -0.17411   1.66437
   D62        2.09706  -0.00023  -0.03528  -0.10408  -0.13427   1.96279
   D63        0.09325  -0.00046  -0.11620  -0.12521  -0.24779  -0.15454
   D64        0.35183  -0.00072  -0.09978  -0.11115  -0.20795   0.14388
         Item               Value     Threshold  Converged?
 Maximum Force            0.001243     0.000450     NO 
 RMS     Force            0.000374     0.000300     NO 
 Maximum Displacement     0.915034     0.001800     NO 
 RMS     Displacement     0.321209     0.001200     NO 
 Predicted change in Energy=-1.384113D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 01:23:12 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.957254   -1.059425   -1.368285
      2          6           0       -2.997803    0.234111   -0.552334
      3          1           0       -1.937986   -1.426242   -1.443299
      4          1           0       -3.342603   -0.874007   -2.366267
      5          1           0       -3.568829   -1.835774   -0.920290
      6          7           0       -2.116255    1.236892   -1.139685
      7          1           0       -2.403464    2.173883   -0.890919
      8          1           0       -2.133784    1.171696   -2.145253
      9          6           0       -2.519357   -0.059834    0.860737
     10          1           0       -4.025984    0.592879   -0.492938
     11          8           0       -3.334826   -0.682770    1.673879
     12          1           0       -4.209798   -0.823247    1.309825
     13          8           0       -1.404550    0.216830    1.241248
     14          1           0        2.569382    0.174912    1.522660
     15          6           0        3.289242    0.224783    0.711873
     16          7           0        1.748500    1.683749   -0.543766
     17          1           0        3.984006    1.032225    0.918280
     18          1           0        2.078171    2.352151    0.139806
     19          8           0        0.434464   -0.513925   -0.715739
     20          6           0        2.582514    0.484545   -0.621392
     21          1           0        3.866766   -0.693263    0.741346
     22          6           0        1.630851   -0.655281   -0.928632
     23          1           0        1.706855    2.178283   -1.423782
     24          8           0        2.083540   -1.788758   -1.385273
     25          1           0        3.326660    0.566462   -1.412399
     26          1           0        3.029900   -1.800812   -1.540010
     27         29           0       -0.144226    1.303986    0.034032
     28         17           0       -0.633018    3.261042    0.917025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529920   0.000000
     3  H    1.085858   2.161898   0.000000
     4  H    1.085744   2.153407   1.769119   0.000000
     5  H    1.085100   2.178505   1.760938   1.751292   0.000000
     6  N    2.456136   1.458656   2.686306   2.732093   3.405786
     7  H    3.314942   2.056842   3.671879   3.514011   4.175678
     8  H    2.501935   2.040339   2.698214   2.386419   3.550318
     9  C    2.481829   1.520555   2.741103   3.428435   2.725327
    10  H    2.153724   1.090596   3.056104   2.475505   2.507982
    11  O    3.088559   2.431107   3.495813   4.044677   2.848489
    12  H    2.965961   2.460604   3.620003   3.777334   2.531692
    13  O    3.293840   2.399102   3.192339   4.237940   3.683684
    14  H    6.358054   5.941604   5.628230   7.153709   6.905686
    15  C    6.707828   6.412897   5.890209   7.393487   7.344588
    16  N    5.508988   4.962753   4.906259   5.981886   6.387706
    17  H    7.601609   7.179509   6.833089   8.252343   8.285594
    18  H    6.266474   5.543525   5.736898   6.787731   7.109932
    19  O    3.496732   3.516635   2.643896   4.137649   4.220839
    20  C    5.799200   5.586361   4.976099   6.324339   6.581203
    21  H    7.152053   7.046698   6.245405   7.852702   7.704183
    22  C    4.626806   4.728325   3.687256   5.181687   5.332007
    23  H    5.678005   5.164595   5.126193   5.975097   6.648233
    24  O    5.093311   5.532254   4.038249   5.589467   5.671657
    25  H    6.490995   6.391322   5.629238   6.889404   7.318515
    26  H    6.035325   6.438138   4.982926   6.492339   6.627858
    27  Cu   3.932598   3.103444   3.585279   4.553538   4.743072
    28  Cl   5.412129   4.112607   5.407837   5.934685   6.162162
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011102   0.000000
     8  H    1.007832   1.628023   0.000000
     9  C    2.417784   2.840991   3.271285   0.000000
    10  H    2.116625   2.300117   2.577905   2.128003   0.000000
    11  O    3.617480   3.950455   4.412178   1.309290   2.607696
    12  H    3.824551   4.133873   4.497465   1.908420   2.299816
    13  O    2.686241   3.061703   3.593318   1.210011   3.165554
    14  H    5.492820   5.877963   6.047059   5.136975   6.909138
    15  C    5.802760   6.226944   6.202339   5.817473   7.422910
    16  N    3.935877   4.195182   4.230731   4.819472   5.876840
    17  H    6.441295   6.736197   6.843393   6.594667   8.145213
    18  H    4.524832   4.602089   4.935132   5.241630   6.384052
    19  O    3.122700   3.912651   3.388321   3.378837   4.601115
    20  C    4.786761   5.271288   5.003777   5.340612   6.610634
    21  H    6.562036   7.085239   6.914993   6.418571   8.091547
    22  C    4.203054   4.927605   4.357807   4.558577   5.809261
    23  H    3.947543   4.144718   4.035374   5.299912   6.020418
    24  O    5.182002   6.006673   5.208423   5.405590   6.617760
    25  H    5.490826   5.974116   5.542547   6.303595   7.409958
    26  H    5.989225   6.763207   5.988802   6.291966   7.524069
    27  Cu   2.295868   2.591604   2.953831   2.860891   3.981384
    28  Cl   3.244569   2.754098   3.999401   3.819642   4.540849
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958042   0.000000
    13  O    2.173112   2.992637   0.000000
    14  H    5.968095   6.855574   3.984104   0.000000
    15  C    6.754805   7.595492   4.723556   1.085385   0.000000
    16  N    6.029806   6.724740   3.908945   2.687108   2.465582
    17  H    7.554961   8.410380   5.459461   1.761085   1.085018
    18  H    6.392548   7.140774   4.231090   2.625632   2.513891
    19  O    4.466132   5.076195   2.783123   3.169038   3.276205
    20  C    6.453356   7.181602   4.408829   2.166334   1.531187
    21  H    7.261726   8.097589   5.372611   1.745676   1.084994
    22  C    5.606404   6.257162   3.831790   2.752979   2.493196
    23  H    6.572647   7.175554   4.542084   3.665920   3.298656
    24  O    6.319835   6.913889   4.804973   3.542332   3.147393
    25  H    7.447220   8.132649   5.435847   3.056363   2.151900
    26  H    7.217260   7.841582   5.609868   3.673623   3.039945
    27  Cu   4.100760   4.762525   2.056137   3.294615   3.662356
    28  Cl   4.840067   5.443258   3.157152   4.488469   4.964381
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749463   0.000000
    18  H    1.011294   2.445492   0.000000
    19  O    2.566327   4.202362   3.412935   0.000000
    20  C    1.462769   2.152840   2.078878   2.370646   0.000000
    21  H    3.433475   1.738493   3.582663   3.733090   2.212146
    22  C    2.373399   3.434545   3.222779   1.223375   1.516332
    23  H    1.010311   3.461808   1.616451   3.060766   2.068660
    24  O    3.588689   4.108050   4.412825   2.189275   2.449571
    25  H    2.119774   2.465989   2.675211   3.165022   1.089108
    26  H    3.844041   3.870349   4.579811   3.011941   2.503372
    27  Cu   2.015063   4.230608   2.459448   2.049839   2.921673
    28  Cl   3.208331   5.126845   2.963224   4.249213   4.518329
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.790983   0.000000
    23  H    4.195089   2.877505   0.000000
    24  O    2.983709   1.303157   3.985071   0.000000
    25  H    2.552889   2.145333   2.285140   2.663296   0.000000
    26  H    2.670504   1.908759   4.194896   0.959003   2.389212
    27  Cu   4.536227   2.813601   2.513189   4.067239   3.831860
    28  Cl   5.992950   4.885605   3.482348   6.179057   5.325976
                   26         27         28
    26  H    0.000000
    27  Cu   4.710887   0.000000
    28  Cl   6.713892   2.201967   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.480732    2.167119    0.892996
      2          6           0       -2.622885    0.671404    0.604408
      3          1           0       -1.457574    2.488497    0.722845
      4          1           0       -2.748903    2.366928    1.925954
      5          1           0       -3.135681    2.761156    0.264025
      6          7           0       -1.684924   -0.097088    1.415165
      7          1           0       -2.004332   -1.046757    1.550934
      8          1           0       -1.585456    0.322142    2.326251
      9          6           0       -2.309724    0.420953   -0.862319
     10          1           0       -3.653041    0.363511    0.787103
     11          8           0       -3.210367    0.751490   -1.753288
     12          1           0       -4.036454    1.053025   -1.373155
     13          8           0       -1.248100   -0.024789   -1.234334
     14          1           0        2.666637   -0.271737   -1.932146
     15          6           0        3.475294   -0.063694   -1.238711
     16          7           0        2.082160   -0.907015    0.612527
     17          1           0        4.136872   -0.923335   -1.214338
     18          1           0        2.326613   -1.789443    0.183249
     19          8           0        0.809388    1.267119    0.123420
     20          6           0        2.926340    0.200975    0.165972
     21          1           0        4.050713    0.755767   -1.656549
     22          6           0        2.023166    1.418769    0.143193
     23          1           0        2.139953   -1.053793    1.610446
     24          8           0        2.532136    2.618021    0.112194
     25          1           0        3.756646    0.370935    0.849976
     26          1           0        3.490104    2.639995    0.150935
     27         29           0        0.137421   -0.669367    0.141365
     28         17           0       -0.461480   -2.787319    0.076110
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6700952      0.4074915      0.3077708
 Leave Link  202 at Sat Jul 24 01:23:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1589.8375407260 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 01:23:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 01:23:12 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 01:23:12 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999543   -0.012641   -0.004852    0.027019 Ang=  -3.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04612383562    
 Leave Link  401 at Sat Jul 24 01:23:20 2021, MaxMem=  4294967296 cpu:       106.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.28187531122    
 DIIS: error= 3.82D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.28187531122     IErMin= 1 ErrMin= 3.82D-02
 ErrMax= 3.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D+00 BMatP= 1.90D+00
 IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.88D-02 MaxDP=9.69D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.74D-02    CP:  1.13D+00
 E= -2745.45263049728     Delta-E=        1.829244813944 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.23D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.28187531122     IErMin= 1 ErrMin= 3.82D-02
 ErrMax= 5.23D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D+01 BMatP= 1.90D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D+00 0.101D+00
 Coeff:      0.899D+00 0.101D+00
 Gap=     0.258 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=1.33D-01 MaxDP=1.87D+01 DE= 1.83D+00 OVMax= 4.72D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.18D-02    CP:  1.05D+00 -9.04D-02
 E= -2747.40339471383     Delta-E=       -1.950764216554 Rises=F Damp=F
 DIIS: error= 1.49D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.40339471383     IErMin= 3 ErrMin= 1.49D-02
 ErrMax= 1.49D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-01 BMatP= 1.90D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-01 0.140D+00 0.805D+00
 Coeff:      0.554D-01 0.140D+00 0.805D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.17D-02 MaxDP=4.10D+00 DE=-1.95D+00 OVMax= 6.98D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.24D-03    CP:  9.08D-01  4.41D-02  5.97D-01
 E= -2747.47393620004     Delta-E=       -0.070541486210 Rises=F Damp=F
 DIIS: error= 2.53D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47393620004     IErMin= 4 ErrMin= 2.53D-03
 ErrMax= 2.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-02 BMatP= 6.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-02 0.965D-02 0.144D+00 0.851D+00
 Coeff:     -0.553D-02 0.965D-02 0.144D+00 0.851D+00
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.00D-03 MaxDP=2.46D-01 DE=-7.05D-02 OVMax= 1.72D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.53D-03    CP:  9.13D-01  2.75D-02  6.14D-01  9.84D-01
 E= -2747.47673146682     Delta-E=       -0.002795266779 Rises=F Damp=F
 DIIS: error= 8.19D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.47673146682     IErMin= 5 ErrMin= 8.19D-04
 ErrMax= 8.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-03 BMatP= 1.84D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-02-0.399D-02 0.356D-01 0.337D+00 0.635D+00
 Coeff:     -0.390D-02-0.399D-02 0.356D-01 0.337D+00 0.635D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=5.71D-04 MaxDP=6.54D-02 DE=-2.80D-03 OVMax= 1.01D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.92D-04    CP:  9.13D-01  3.06D-02  6.10D-01  1.00D+00  9.22D-01
 E= -2747.47774922466     Delta-E=       -0.001017757841 Rises=F Damp=F
 DIIS: error= 6.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.47774922466     IErMin= 6 ErrMin= 6.31D-04
 ErrMax= 6.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-04 BMatP= 4.22D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02-0.199D-02 0.191D-01 0.127D-01 0.178D+00 0.793D+00
 Coeff:     -0.136D-02-0.199D-02 0.191D-01 0.127D-01 0.178D+00 0.793D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=2.09D-01 DE=-1.02D-03 OVMax= 6.00D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.43D-04    CP:  9.20D-01  2.42D-02  6.29D-01  9.56D-01  9.58D-01
                    CP:  1.19D+00
 E= -2747.47800084028     Delta-E=       -0.000251615618 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47800084028     IErMin= 7 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-04 BMatP= 9.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.446D-04-0.402D-03 0.499D-02-0.813D-01-0.703D-01 0.392D+00
 Coeff-Com:  0.755D+00
 Coeff:     -0.446D-04-0.402D-03 0.499D-02-0.813D-01-0.703D-01 0.392D+00
 Coeff:      0.755D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=5.76D-04 MaxDP=1.17D-01 DE=-2.52D-04 OVMax= 6.49D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.53D-04    CP:  9.24D-01  2.18D-02  6.38D-01  9.28D-01  9.72D-01
                    CP:  1.37D+00  1.61D+00
 E= -2747.47815335224     Delta-E=       -0.000152511965 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47815335224     IErMin= 8 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.44D-05 BMatP= 2.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-03 0.267D-03-0.322D-02-0.167D-01-0.523D-01-0.148D+00
 Coeff-Com:  0.177D+00 0.104D+01
 Coeff:      0.309D-03 0.267D-03-0.322D-02-0.167D-01-0.523D-01-0.148D+00
 Coeff:      0.177D+00 0.104D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=4.11D-04 MaxDP=8.44D-02 DE=-1.53D-04 OVMax= 6.71D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.26D-05    CP:  9.26D-01  2.15D-02  6.43D-01  9.03D-01  9.82D-01
                    CP:  1.51D+00  2.19D+00  1.89D+00
 E= -2747.47826885364     Delta-E=       -0.000115501402 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47826885364     IErMin= 9 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-05 BMatP= 6.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03 0.225D-03-0.183D-02 0.184D-01 0.803D-02-0.164D+00
 Coeff-Com: -0.183D+00 0.212D+00 0.111D+01
 Coeff:      0.135D-03 0.225D-03-0.183D-02 0.184D-01 0.803D-02-0.164D+00
 Coeff:     -0.183D+00 0.212D+00 0.111D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=6.00D-02 DE=-1.16D-04 OVMax= 6.86D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.84D-05    CP:  9.27D-01  2.17D-02  6.46D-01  8.84D-01  9.98D-01
                    CP:  1.63D+00  2.69D+00  2.70D+00  2.00D+00
 E= -2747.47836489205     Delta-E=       -0.000096038411 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47836489205     IErMin=10 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-05 BMatP= 3.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-03-0.192D-03 0.233D-02 0.134D-01 0.421D-01 0.126D+00
 Coeff-Com: -0.185D+00-0.977D+00 0.161D+00 0.182D+01
 Coeff:     -0.201D-03-0.192D-03 0.233D-02 0.134D-01 0.421D-01 0.126D+00
 Coeff:     -0.185D+00-0.977D+00 0.161D+00 0.182D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=5.42D-04 MaxDP=7.77D-02 DE=-9.60D-05 OVMax= 1.46D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.24D-04    CP:  9.30D-01  2.25D-02  6.50D-01  8.63D-01  1.05D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.47850131219     Delta-E=       -0.000136420134 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47850131219     IErMin=11 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-05 BMatP= 2.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03-0.177D-03 0.250D-03-0.759D-02 0.187D-02 0.173D+00
 Coeff-Com:  0.877D-01-0.310D+00-0.840D+00 0.355D+00 0.154D+01
 Coeff:     -0.186D-03-0.177D-03 0.250D-03-0.759D-02 0.187D-02 0.173D+00
 Coeff:      0.877D-01-0.310D+00-0.840D+00 0.355D+00 0.154D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.75D-04 MaxDP=7.56D-02 DE=-1.36D-04 OVMax= 1.48D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.32D-04    CP:  9.32D-01  2.36D-02  6.53D-01  8.65D-01  1.13D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00
 E= -2747.47858102309     Delta-E=       -0.000079710900 Rises=F Damp=F
 DIIS: error= 5.76D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47858102309     IErMin=12 ErrMin= 5.76D-05
 ErrMax= 5.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-06 BMatP= 1.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-05 0.372D-04-0.213D-02-0.820D-02-0.204D-01 0.157D-01
 Coeff-Com:  0.138D+00 0.394D+00-0.445D+00-0.811D+00 0.563D+00 0.118D+01
 Coeff:     -0.667D-05 0.372D-04-0.213D-02-0.820D-02-0.204D-01 0.157D-01
 Coeff:      0.138D+00 0.394D+00-0.445D+00-0.811D+00 0.563D+00 0.118D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.82D-04 MaxDP=7.26D-02 DE=-7.97D-05 OVMax= 9.63D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.40D-05    CP:  9.33D-01  2.46D-02  6.54D-01  8.80D-01  1.21D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  2.00D+00
 E= -2747.47860483725     Delta-E=       -0.000023814163 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47860483725     IErMin=13 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-06 BMatP= 6.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04 0.578D-04-0.126D-02-0.793D-03-0.765D-02-0.319D-01
 Coeff-Com:  0.369D-01 0.216D+00 0.160D-01-0.388D+00-0.150D+00 0.445D+00
 Coeff-Com:  0.865D+00
 Coeff:      0.366D-04 0.578D-04-0.126D-02-0.793D-03-0.765D-02-0.319D-01
 Coeff:      0.369D-01 0.216D+00 0.160D-01-0.388D+00-0.150D+00 0.445D+00
 Coeff:      0.865D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=2.65D-02 DE=-2.38D-05 OVMax= 2.85D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.22D-05    CP:  9.34D-01  2.50D-02  6.54D-01  8.89D-01  1.25D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  1.60D+00
 E= -2747.47860763497     Delta-E=       -0.000002797715 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47860763497     IErMin=14 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-07 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.113D-04 0.755D-04 0.184D-02 0.321D-02-0.881D-02
 Coeff-Com: -0.235D-01-0.567D-01 0.108D+00 0.119D+00-0.185D+00-0.181D+00
 Coeff-Com:  0.310D+00 0.912D+00
 Coeff:      0.137D-04 0.113D-04 0.755D-04 0.184D-02 0.321D-02-0.881D-02
 Coeff:     -0.235D-01-0.567D-01 0.108D+00 0.119D+00-0.185D+00-0.181D+00
 Coeff:      0.310D+00 0.912D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=1.12D-02 DE=-2.80D-06 OVMax= 8.70D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.61D-06    CP:  9.34D-01  2.52D-02  6.54D-01  8.94D-01  1.26D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  1.90D+00  1.46D+00
 E= -2747.47860821456     Delta-E=       -0.000000579597 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47860821456     IErMin=15 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-07 BMatP= 4.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-07-0.416D-05 0.286D-03 0.697D-03 0.238D-02 0.402D-02
 Coeff-Com: -0.166D-01-0.693D-01 0.348D-01 0.133D+00-0.391D-01-0.166D+00
 Coeff-Com: -0.623D-01 0.380D+00 0.799D+00
 Coeff:     -0.487D-07-0.416D-05 0.286D-03 0.697D-03 0.238D-02 0.402D-02
 Coeff:     -0.166D-01-0.693D-01 0.348D-01 0.133D+00-0.391D-01-0.166D+00
 Coeff:     -0.623D-01 0.380D+00 0.799D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=5.83D-03 DE=-5.80D-07 OVMax= 3.23D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  9.34D-01  2.52D-02  6.54D-01  8.95D-01  1.26D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.62D+00  2.01D+00  1.63D+00  1.35D+00
 E= -2747.47860844461     Delta-E=       -0.000000230046 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47860844461     IErMin=16 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.74D-08 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-05-0.243D-05 0.395D-04-0.489D-03-0.777D-03 0.304D-02
 Coeff-Com:  0.483D-02 0.946D-02-0.285D-01-0.200D-01 0.494D-01 0.407D-01
 Coeff-Com: -0.104D+00-0.258D+00 0.760D-01 0.123D+01
 Coeff:     -0.363D-05-0.243D-05 0.395D-04-0.489D-03-0.777D-03 0.304D-02
 Coeff:      0.483D-02 0.946D-02-0.285D-01-0.200D-01 0.494D-01 0.407D-01
 Coeff:     -0.104D+00-0.258D+00 0.760D-01 0.123D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=4.31D-03 DE=-2.30D-07 OVMax= 3.68D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  9.34D-01  2.53D-02  6.54D-01  8.95D-01  1.27D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00  2.06D+00  1.72D+00  1.58D+00
                    CP:  1.98D+00
 E= -2747.47860866676     Delta-E=       -0.000000222146 Rises=F Damp=F
 DIIS: error= 8.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47860866676     IErMin=17 ErrMin= 8.13D-06
 ErrMax= 8.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D-08 BMatP= 8.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05 0.913D-06-0.254D-03-0.482D-03-0.196D-02-0.405D-02
 Coeff-Com:  0.151D-01 0.665D-01-0.325D-01-0.124D+00 0.375D-01 0.155D+00
 Coeff-Com:  0.390D-01-0.413D+00-0.767D+00 0.287D+00 0.174D+01
 Coeff:     -0.271D-05 0.913D-06-0.254D-03-0.482D-03-0.196D-02-0.405D-02
 Coeff:      0.151D-01 0.665D-01-0.325D-01-0.124D+00 0.375D-01 0.155D+00
 Coeff:      0.390D-01-0.413D+00-0.767D+00 0.287D+00 0.174D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.22D-05 MaxDP=5.03D-03 DE=-2.22D-07 OVMax= 6.78D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.34D-01  2.53D-02  6.54D-01  8.96D-01  1.27D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.69D+00  2.13D+00  1.83D+00  1.84D+00
                    CP:  3.00D+00  2.40D+00
 E= -2747.47860896216     Delta-E=       -0.000000295408 Rises=F Damp=F
 DIIS: error= 4.94D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47860896216     IErMin=18 ErrMin= 4.94D-06
 ErrMax= 4.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-08 BMatP= 5.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05 0.335D-05-0.132D-03 0.132D-03-0.186D-03-0.362D-02
 Coeff-Com:  0.275D-02 0.193D-01 0.455D-02-0.341D-01-0.153D-01 0.312D-01
 Coeff-Com:  0.900D-01 0.322D-01-0.347D+00-0.830D+00 0.629D+00 0.142D+01
 Coeff:      0.123D-05 0.335D-05-0.132D-03 0.132D-03-0.186D-03-0.362D-02
 Coeff:      0.275D-02 0.193D-01 0.455D-02-0.341D-01-0.153D-01 0.312D-01
 Coeff:      0.900D-01 0.322D-01-0.347D+00-0.830D+00 0.629D+00 0.142D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=4.53D-03 DE=-2.95D-07 OVMax= 6.81D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  9.34D-01  2.54D-02  6.54D-01  8.96D-01  1.27D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  2.16D+00  1.92D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00
 E= -2747.47860911080     Delta-E=       -0.000000148640 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47860911080     IErMin=19 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.28D-09 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-06-0.661D-06 0.693D-04 0.113D-03 0.557D-03 0.878D-03
 Coeff-Com: -0.417D-02-0.191D-01 0.820D-02 0.340D-01-0.821D-02-0.417D-01
 Coeff-Com: -0.696D-02 0.127D+00 0.208D+00-0.164D+00-0.485D+00 0.132D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.276D-06-0.661D-06 0.693D-04 0.113D-03 0.557D-03 0.878D-03
 Coeff:     -0.417D-02-0.191D-01 0.820D-02 0.340D-01-0.821D-02-0.417D-01
 Coeff:     -0.696D-02 0.127D+00 0.208D+00-0.164D+00-0.485D+00 0.132D+00
 Coeff:      0.122D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.08D-03 DE=-1.49D-07 OVMax= 2.53D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  9.34D-01  2.54D-02  6.55D-01  8.95D-01  1.27D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.73D+00  2.15D+00  1.96D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2747.47860912791     Delta-E=       -0.000000017112 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912791     IErMin=20 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-10 BMatP= 4.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-06-0.688D-06 0.278D-04-0.134D-04 0.479D-04 0.593D-03
 Coeff-Com: -0.612D-03-0.342D-02-0.568D-03 0.637D-02 0.212D-02-0.648D-02
 Coeff-Com: -0.143D-01 0.126D-03 0.600D-01 0.117D+00-0.119D+00-0.199D+00
 Coeff-Com:  0.835D-01 0.107D+01
 Coeff:     -0.150D-06-0.688D-06 0.278D-04-0.134D-04 0.479D-04 0.593D-03
 Coeff:     -0.612D-03-0.342D-02-0.568D-03 0.637D-02 0.212D-02-0.648D-02
 Coeff:     -0.143D-01 0.126D-03 0.600D-01 0.117D+00-0.119D+00-0.199D+00
 Coeff:      0.835D-01 0.107D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.55D-04 DE=-1.71D-08 OVMax= 4.38D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47860912896     Delta-E=       -0.000000001048 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912896     IErMin=20 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-10 BMatP= 5.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-06-0.703D-05-0.223D-04-0.854D-04-0.714D-04 0.699D-03
 Coeff-Com:  0.287D-02-0.136D-02-0.520D-02 0.152D-02 0.650D-02-0.599D-03
 Coeff-Com: -0.239D-01-0.302D-01 0.475D-01 0.752D-01-0.529D-01-0.219D+00
 Coeff-Com:  0.132D+00 0.107D+01
 Coeff:     -0.103D-06-0.703D-05-0.223D-04-0.854D-04-0.714D-04 0.699D-03
 Coeff:      0.287D-02-0.136D-02-0.520D-02 0.152D-02 0.650D-02-0.599D-03
 Coeff:     -0.239D-01-0.302D-01 0.475D-01 0.752D-01-0.529D-01-0.219D+00
 Coeff:      0.132D+00 0.107D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=1.81D-04 DE=-1.05D-09 OVMax= 1.20D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.73D-07    CP:  1.00D+00
 E= -2747.47860912935     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 4.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912935     IErMin=20 ErrMin= 4.33D-07
 ErrMax= 4.33D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-10 BMatP= 2.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.407D-05-0.238D-04-0.192D-03 0.357D-03 0.166D-02
 Coeff-Com: -0.771D-04-0.316D-02-0.343D-03 0.354D-02 0.420D-02-0.614D-02
 Coeff-Com: -0.262D-01-0.251D-01 0.565D-01 0.494D-01-0.837D-01-0.308D+00
 Coeff-Com:  0.284D+00 0.105D+01
 Coeff:     -0.132D-04 0.407D-05-0.238D-04-0.192D-03 0.357D-03 0.166D-02
 Coeff:     -0.771D-04-0.316D-02-0.343D-03 0.354D-02 0.420D-02-0.614D-02
 Coeff:     -0.262D-01-0.251D-01 0.565D-01 0.494D-01-0.837D-01-0.308D+00
 Coeff:      0.284D+00 0.105D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=3.53D-05 DE=-3.87D-10 OVMax= 9.62D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.00D+00  1.53D+00
 E= -2747.47860912949     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912949     IErMin=20 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.912D-05 0.353D-04 0.155D-04-0.295D-03-0.123D-02 0.640D-03
 Coeff-Com:  0.215D-02-0.796D-03-0.256D-02 0.127D-02 0.114D-01 0.102D-01
 Coeff-Com: -0.310D-01-0.270D-01 0.389D-01 0.972D-01-0.134D+00-0.503D+00
 Coeff-Com:  0.200D+00 0.134D+01
 Coeff:      0.912D-05 0.353D-04 0.155D-04-0.295D-03-0.123D-02 0.640D-03
 Coeff:      0.215D-02-0.796D-03-0.256D-02 0.127D-02 0.114D-01 0.102D-01
 Coeff:     -0.310D-01-0.270D-01 0.389D-01 0.972D-01-0.134D+00-0.503D+00
 Coeff:      0.200D+00 0.134D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=7.78D-05 DE=-1.45D-10 OVMax= 1.18D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.60D+00  2.21D+00
 E= -2747.47860912962     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912962     IErMin=20 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-11 BMatP= 5.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04-0.780D-04-0.134D-04 0.357D-03 0.228D-05-0.458D-03
 Coeff-Com:  0.348D-04 0.400D-03 0.418D-04-0.822D-03-0.160D-03 0.322D-02
 Coeff-Com: -0.792D-03-0.629D-02 0.593D-02 0.537D-01-0.616D-01-0.244D+00
 Coeff-Com:  0.162D-01 0.123D+01
 Coeff:     -0.115D-04-0.780D-04-0.134D-04 0.357D-03 0.228D-05-0.458D-03
 Coeff:      0.348D-04 0.400D-03 0.418D-04-0.822D-03-0.160D-03 0.322D-02
 Coeff:     -0.792D-03-0.629D-02 0.593D-02 0.537D-01-0.616D-01-0.244D+00
 Coeff:      0.162D-01 0.123D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.82D-05 DE=-1.25D-10 OVMax= 7.81D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.56D+00  2.32D+00  1.49D+00
 E= -2747.47860912976     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912976     IErMin=20 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-11 BMatP= 2.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-05 0.112D-03 0.479D-03-0.213D-03-0.857D-03 0.316D-03
 Coeff-Com:  0.928D-03-0.722D-03-0.495D-02-0.422D-02 0.134D-01 0.123D-01
 Coeff-Com: -0.169D-01-0.466D-01 0.655D-01 0.285D+00-0.953D-01-0.827D+00
 Coeff-Com: -0.139D+00 0.176D+01
 Coeff:     -0.485D-05 0.112D-03 0.479D-03-0.213D-03-0.857D-03 0.316D-03
 Coeff:      0.928D-03-0.722D-03-0.495D-02-0.422D-02 0.134D-01 0.123D-01
 Coeff:     -0.169D-01-0.466D-01 0.655D-01 0.285D+00-0.953D-01-0.827D+00
 Coeff:     -0.139D+00 0.176D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=5.99D-05 DE=-1.38D-10 OVMax= 1.09D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.25D-08    CP:  1.00D+00  1.45D+00  3.00D+00  2.33D+00  1.64D+00
 E= -2747.47860912979     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912979     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.48D-12 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-04 0.275D-03-0.112D-03-0.527D-03 0.178D-03 0.587D-03
 Coeff-Com: -0.788D-03-0.376D-02-0.218D-02 0.127D-01 0.695D-02-0.158D-01
 Coeff-Com: -0.353D-01 0.486D-01 0.236D+00-0.337D-02-0.591D+00-0.623D+00
 Coeff-Com:  0.906D+00 0.106D+01
 Coeff:      0.958D-04 0.275D-03-0.112D-03-0.527D-03 0.178D-03 0.587D-03
 Coeff:     -0.788D-03-0.376D-02-0.218D-02 0.127D-01 0.695D-02-0.158D-01
 Coeff:     -0.353D-01 0.486D-01 0.236D+00-0.337D-02-0.591D+00-0.623D+00
 Coeff:      0.906D+00 0.106D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=5.56D-05 DE=-3.37D-11 OVMax= 9.53D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  1.38D+00  3.00D+00  2.98D+00  2.05D+00
                    CP:  1.99D+00
 E= -2747.47860912987     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 9.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912987     IErMin=20 ErrMin= 9.33D-08
 ErrMax= 9.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-12 BMatP= 9.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-03 0.294D-04 0.175D-03-0.758D-04-0.597D-05 0.716D-03
 Coeff-Com:  0.161D-02-0.192D-03-0.734D-02-0.152D-02 0.101D-01 0.138D-01
 Coeff-Com: -0.421D-01-0.977D-01 0.861D-01 0.346D+00-0.847D-01-0.909D+00
 Coeff-Com:  0.203D+00 0.148D+01
 Coeff:     -0.178D-03 0.294D-04 0.175D-03-0.758D-04-0.597D-05 0.716D-03
 Coeff:      0.161D-02-0.192D-03-0.734D-02-0.152D-02 0.101D-01 0.138D-01
 Coeff:     -0.421D-01-0.977D-01 0.861D-01 0.346D+00-0.847D-01-0.909D+00
 Coeff:      0.203D+00 0.148D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=4.29D-05 DE=-7.73D-11 OVMax= 8.89D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00  1.28D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  2.38D+00  1.44D+00
 E= -2747.47860912990     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912990     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-13 BMatP= 3.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-05-0.212D-04-0.203D-04 0.476D-04 0.280D-03 0.233D-03
 Coeff-Com: -0.841D-03-0.308D-02 0.169D-02 0.470D-02 0.103D-02-0.207D-01
 Coeff-Com: -0.296D-01 0.414D-01 0.115D+00-0.221D-01-0.217D+00-0.884D-01
 Coeff-Com:  0.269D+00 0.950D+00
 Coeff:      0.333D-05-0.212D-04-0.203D-04 0.476D-04 0.280D-03 0.233D-03
 Coeff:     -0.841D-03-0.308D-02 0.169D-02 0.470D-02 0.103D-02-0.207D-01
 Coeff:     -0.296D-01 0.414D-01 0.115D+00-0.221D-01-0.217D+00-0.884D-01
 Coeff:      0.269D+00 0.950D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=5.99D-06 DE=-3.00D-11 OVMax= 2.11D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.32D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  2.57D+00  1.62D+00  1.10D+00
 E= -2747.47860912993     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47860912993     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-13 BMatP= 6.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-04-0.803D-05-0.756D-04-0.616D-04 0.440D-04 0.188D-03
 Coeff-Com:  0.172D-04-0.996D-04-0.451D-04-0.129D-03 0.394D-03 0.421D-03
 Coeff-Com: -0.169D-02-0.661D-02 0.114D-02 0.723D-01-0.555D-01-0.172D+00
 Coeff-Com:  0.248D+00 0.913D+00
 Coeff:      0.296D-04-0.803D-05-0.756D-04-0.616D-04 0.440D-04 0.188D-03
 Coeff:      0.172D-04-0.996D-04-0.451D-04-0.129D-03 0.394D-03 0.421D-03
 Coeff:     -0.169D-02-0.661D-02 0.114D-02 0.723D-01-0.555D-01-0.172D+00
 Coeff:      0.248D+00 0.913D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=3.73D-06 DE=-3.00D-11 OVMax= 9.26D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.09D-09    CP:  1.00D+00  1.36D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  2.67D+00  1.70D+00  1.07D+00  1.40D+00
 E= -2747.47860912991     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47860912993     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-13 BMatP= 2.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04-0.147D-04-0.156D-03-0.219D-03 0.296D-03 0.149D-02
 Coeff-Com: -0.449D-03-0.214D-02-0.945D-03 0.918D-02 0.117D-01-0.214D-01
 Coeff-Com: -0.470D-01 0.277D-01 0.119D+00-0.191D-01-0.198D+00-0.140D+00
 Coeff-Com:  0.285D+00 0.975D+00
 Coeff:      0.253D-04-0.147D-04-0.156D-03-0.219D-03 0.296D-03 0.149D-02
 Coeff:     -0.449D-03-0.214D-02-0.945D-03 0.918D-02 0.117D-01-0.214D-01
 Coeff:     -0.470D-01 0.277D-01 0.119D+00-0.191D-01-0.198D+00-0.140D+00
 Coeff:      0.285D+00 0.975D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.51D-06 DE= 1.55D-11 OVMax= 6.30D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.39D-09    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  2.66D+00  1.67D+00  1.06D+00  1.60D+00  1.55D+00
 E= -2747.47860912984     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47860912993     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-13 BMatP= 1.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-05 0.620D-04 0.129D-03-0.640D-05-0.393D-03-0.269D-03
 Coeff-Com:  0.503D-03 0.106D-02-0.169D-02-0.837D-03 0.100D-02 0.800D-02
 Coeff-Com: -0.170D-02-0.635D-01 0.474D-01 0.141D+00-0.195D+00-0.593D+00
 Coeff-Com: -0.920D-01 0.175D+01
 Coeff:      0.453D-05 0.620D-04 0.129D-03-0.640D-05-0.393D-03-0.269D-03
 Coeff:      0.503D-03 0.106D-02-0.169D-02-0.837D-03 0.100D-02 0.800D-02
 Coeff:     -0.170D-02-0.635D-01 0.474D-01 0.141D+00-0.195D+00-0.593D+00
 Coeff:     -0.920D-01 0.175D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.81D-06 DE= 7.19D-11 OVMax= 8.52D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  2.64D+00  1.67D+00  1.01D+00  1.81D+00  1.52D+00
                    CP:  1.58D+00
 E= -2747.47860912982     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 8.86D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47860912993     IErMin=20 ErrMin= 8.86D-09
 ErrMax= 8.86D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-04 0.991D-04-0.238D-03-0.715D-03 0.518D-03 0.106D-02
 Coeff-Com: -0.726D-03-0.555D-02 0.328D-03 0.156D-01 0.147D-01-0.370D-01
 Coeff-Com: -0.529D-01 0.356D-01 0.131D+00 0.301D-01-0.449D+00-0.777D+00
 Coeff-Com:  0.719D+00 0.137D+01
 Coeff:      0.845D-04 0.991D-04-0.238D-03-0.715D-03 0.518D-03 0.106D-02
 Coeff:     -0.726D-03-0.555D-02 0.328D-03 0.156D-01 0.147D-01-0.370D-01
 Coeff:     -0.529D-01 0.356D-01 0.131D+00 0.301D-01-0.449D+00-0.777D+00
 Coeff:      0.719D+00 0.137D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.02D-06 DE= 1.73D-11 OVMax= 1.02D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.68D-09    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  2.59D+00  1.61D+00  9.91D-01  1.98D+00  1.52D+00
                    CP:  2.71D+00  1.89D+00
 E= -2747.47860912980     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 5.67D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47860912993     IErMin=20 ErrMin= 5.67D-09
 ErrMax= 5.67D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-14 BMatP= 7.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.35D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com: -0.132D-03-0.223D-03 0.392D-03 0.372D-03-0.658D-03-0.152D-02
 Coeff-Com: -0.132D-02 0.614D-02 0.768D-02-0.155D-01-0.805D-02-0.306D-02
 Coeff-Com:  0.155D-01 0.136D+00 0.475D-01-0.456D+00-0.482D+00 0.604D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.132D-03-0.223D-03 0.392D-03 0.372D-03-0.658D-03-0.152D-02
 Coeff:     -0.132D-02 0.614D-02 0.768D-02-0.155D-01-0.805D-02-0.306D-02
 Coeff:      0.155D-01 0.136D+00 0.475D-01-0.456D+00-0.482D+00 0.604D+00
 Coeff:      0.115D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.48D-06 DE= 1.91D-11 OVMax= 7.91D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  3.05D-09    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  2.56D+00  1.57D+00  9.60D-01  2.06D+00  1.65D+00
                    CP:  3.00D+00  2.57D+00  1.30D+00
 E= -2747.47860912985     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 3.71D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.47860912993     IErMin=20 ErrMin= 3.71D-09
 ErrMax= 3.71D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-14 BMatP= 3.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.52D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.56D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.68D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.72D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.74D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.475D-04-0.601D-03-0.175D-03 0.269D-02 0.374D-02-0.103D-01
 Coeff-Com: -0.340D-02 0.112D-01 0.244D-01-0.286D-04-0.264D-01-0.722D-01
 Coeff-Com: -0.842D-01 0.153D+00 0.100D+01
 Coeff:     -0.475D-04-0.601D-03-0.175D-03 0.269D-02 0.374D-02-0.103D-01
 Coeff:     -0.340D-02 0.112D-01 0.244D-01-0.286D-04-0.264D-01-0.722D-01
 Coeff:     -0.842D-01 0.153D+00 0.100D+01
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.58D-09 MaxDP=2.61D-07 DE=-4.73D-11 OVMax= 2.13D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47860913     A.U. after   34 cycles
            NFock= 34  Conv=0.26D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739262868833D+03 PE=-9.687818684722D+03 EE= 2.611239666032D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 01:28:05 2021, MaxMem=  4294967296 cpu:      4548.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14069814D+03


 **** Warning!!: The largest beta MO coefficient is  0.14015280D+03

 Leave Link  801 at Sat Jul 24 01:28:05 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 01:28:05 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 01:28:05 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 01:32:30 2021, MaxMem=  4294967296 cpu:      4193.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+01 6.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.54D-03 6.35D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.90D-05 8.28D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.44D-07 4.56D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.11D-09 4.93D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-11 3.64D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-13 3.27D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-15 3.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 01:50:07 2021, MaxMem=  4294967296 cpu:     16886.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 01:50:09 2021, MaxMem=  4294967296 cpu:        11.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 01:50:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 01:53:53 2021, MaxMem=  4294967296 cpu:      3576.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.76468243D+00 2.39941368D+00 1.69453408D+00
 Polarizability= 1.41701425D+02 2.17333547D-01 1.26882264D+02
                -1.59374578D+00 1.28268239D+00 1.00775381D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000150380   -0.000354810   -0.000128592
      2        6          -0.000045091   -0.000126895    0.000172630
      3        1          -0.000473761    0.000164775   -0.000067078
      4        1          -0.000105497    0.000024826   -0.000003111
      5        1          -0.000160234    0.000051422    0.000002378
      6        7           0.000359050    0.000836522    0.000943221
      7        1          -0.000300978   -0.000145181   -0.000042229
      8        1           0.000259672   -0.000125874    0.000004564
      9        6           0.000307350    0.000010309    0.000008043
     10        1           0.000011275    0.000044632   -0.000026127
     11        8          -0.000221235   -0.000124148    0.000113074
     12        1          -0.000002499    0.000014623   -0.000003487
     13        8          -0.001083802   -0.000831098    0.001153368
     14        1          -0.001041768    0.000679403    0.000646181
     15        6           0.000678668    0.002543994    0.004578206
     16        7           0.005338408    0.010043819    0.001555583
     17        1          -0.000576241    0.001237986   -0.000345799
     18        1           0.003438234    0.000157909   -0.000643157
     19        8           0.013119742   -0.006999352   -0.005046360
     20        6           0.003541669   -0.004566318    0.001013587
     21        1          -0.001567793   -0.001293321   -0.005147313
     22        6          -0.011767447    0.002627265    0.002549996
     23        1           0.001234866    0.000183274   -0.000493150
     24        8          -0.001821457    0.001315928    0.000889495
     25        1          -0.001079132    0.000463461   -0.000604761
     26        1           0.000157502    0.000114586    0.000195273
     27       29          -0.012838199   -0.006123399    0.001245751
     28       17           0.004488318    0.000175664   -0.002520188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013119742 RMS     0.003245987
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 01:53:53 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012751297 RMS     0.002964019
 Search for a local minimum.
 Step number  18 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29640D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.67D-04 DEPred=-1.38D-03 R=-3.38D-01
 Trust test=-3.38D-01 RLast= 2.52D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.44940.
 Iteration  1 RMS(Cart)=  0.12101616 RMS(Int)=  0.06448768
 Iteration  2 RMS(Cart)=  0.02620843 RMS(Int)=  0.03868605
 Iteration  3 RMS(Cart)=  0.02336649 RMS(Int)=  0.01443652
 Iteration  4 RMS(Cart)=  0.01288109 RMS(Int)=  0.00209349
 Iteration  5 RMS(Cart)=  0.00007315 RMS(Int)=  0.00209268
 Iteration  6 RMS(Cart)=  0.00000018 RMS(Int)=  0.00209268
 ITry= 1 IFail=0 DXMaxC= 3.90D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89113   0.00018  -0.00019   0.00000  -0.00019   2.89094
    R2        2.05197  -0.00050   0.00025   0.00000   0.00025   2.05222
    R3        2.05176   0.00004  -0.00007   0.00000  -0.00007   2.05169
    R4        2.05054   0.00005  -0.00008   0.00000  -0.00008   2.05047
    R5        2.75646   0.00022   0.00034   0.00000   0.00034   2.75680
    R6        2.87343  -0.00063  -0.00072   0.00000  -0.00072   2.87271
    R7        2.06093   0.00000   0.00001   0.00000   0.00001   2.06094
    R8        1.91071  -0.00006   0.00016   0.00000   0.00016   1.91087
    R9        1.90453   0.00000  -0.00001   0.00000  -0.00001   1.90452
   R10        2.47420   0.00026  -0.00189   0.00000  -0.00189   2.47231
   R11        2.28659  -0.00016   0.00143   0.00000   0.00143   2.28802
   R12        1.81044   0.00000   0.00011   0.00000   0.00011   1.81054
   R13        3.88553   0.00234  -0.03682   0.00000  -0.03682   3.84872
   R14        2.05108   0.00007   0.00135   0.00000   0.00249   2.05358
   R15        8.48198  -0.00271  -0.81226   0.00000  -0.81103   7.67095
   R16        2.05039   0.00049   0.00004   0.00000   0.00004   2.05043
   R17        2.89352  -0.00321  -0.00101   0.00000  -0.00174   2.89178
   R18        2.05034   0.00012   0.00005   0.00000   0.00005   2.05039
   R19        9.38132   0.00169  -0.63649   0.00000  -0.63398   8.74734
   R20        1.91107   0.00079   0.00025   0.00000   0.00025   1.91132
   R21        2.76423   0.00283   0.00228   0.00000   0.00228   2.76651
   R22        1.90921   0.00047  -0.00012   0.00000  -0.00012   1.90909
   R23        2.31184  -0.00757  -0.00596   0.00000  -0.00873   2.30312
   R24        3.87363   0.00138   0.00863   0.00000   0.00491   3.87855
   R25        2.86545   0.00775   0.00236   0.00000   0.00342   2.86887
   R26        2.05812  -0.00026   0.00000   0.00000   0.00000   2.05812
   R27        2.46261  -0.00220   0.00000   0.00000   0.00000   2.46261
   R28        1.81225   0.00012  -0.00006   0.00000  -0.00006   1.81219
   R29        4.16112   0.00246   0.00300   0.00000  -0.00034   4.16078
    A1        1.92553   0.00015   0.00155   0.00000   0.00155   1.92708
    A2        1.91391  -0.00009   0.00015   0.00000   0.00015   1.91407
    A3        1.94958  -0.00012   0.00037   0.00000   0.00037   1.94995
    A4        1.90429  -0.00001  -0.00081   0.00000  -0.00081   1.90348
    A5        1.89218   0.00006  -0.00118   0.00000  -0.00118   1.89100
    A6        1.87720   0.00000  -0.00017   0.00000  -0.00017   1.87703
    A7        1.92888   0.00097   0.00024   0.00000   0.00024   1.92912
    A8        1.90059   0.00079   0.00094   0.00000   0.00094   1.90152
    A9        1.90940  -0.00061  -0.00052   0.00000  -0.00052   1.90889
   A10        1.89330  -0.00141  -0.00091   0.00000  -0.00091   1.89239
   A11        1.94502   0.00003   0.00062   0.00000   0.00062   1.94564
   A12        1.88560   0.00023  -0.00038   0.00000  -0.00038   1.88521
   A13        1.94587  -0.00044  -0.00114   0.00000  -0.00114   1.94473
   A14        1.92493   0.00020  -0.00030   0.00000  -0.00030   1.92463
   A15        1.87600   0.00011  -0.00109   0.00000  -0.00109   1.87491
   A16        2.06366   0.00044   0.00221   0.00000   0.00221   2.06587
   A17        2.13878  -0.00100  -0.00060   0.00000  -0.00060   2.13818
   A18        2.07980   0.00059  -0.00154   0.00000  -0.00154   2.07827
   A19        1.98514  -0.00002   0.00106   0.00000   0.00106   1.98620
   A20        2.09554  -0.00011   0.00836   0.00000   0.00836   2.10390
   A21        1.89312  -0.00041  -0.00116   0.00000   0.00056   1.89368
   A22        1.93063   0.00171   0.00027   0.00000   0.00003   1.93066
   A23        1.86906  -0.00042   0.01162   0.00000   0.01378   1.88283
   A24        1.91234  -0.00223  -0.00100   0.00000  -0.00110   1.91124
   A25        1.85841   0.00129   0.01015   0.00000   0.01502   1.87343
   A26        1.61371   0.00506  -0.00642   0.00000  -0.00816   1.60556
   A27        1.99641   0.00004  -0.01892   0.00000  -0.02673   1.96967
   A28        1.12360  -0.00114   0.10806   0.00000   0.10639   1.22999
   A29        2.78452  -0.00606  -0.05651   0.00000  -0.04594   2.73858
   A30        1.97344  -0.00402  -0.00748   0.00000  -0.00748   1.96596
   A31        1.85322   0.00091   0.00933   0.00000   0.00933   1.86255
   A32        1.95905  -0.00105  -0.00270   0.00000  -0.00270   1.95635
   A33        2.02885  -0.00188  -0.02096   0.00000  -0.02021   2.00864
   A34        1.93482  -0.00595  -0.00793   0.00000  -0.01008   1.92474
   A35        1.91621  -0.00250   0.00252   0.00000   0.00245   1.91865
   A36        1.90689   0.00297   0.00499   0.00000   0.00660   1.91349
   A37        1.84333   0.00957   0.00257   0.00000   0.00557   1.84890
   A38        1.94599  -0.00337   0.00046   0.00000   0.00052   1.94651
   A39        1.91580  -0.00065  -0.00271   0.00000  -0.00518   1.91061
   A40        2.08478   0.01013   0.00724   0.00000   0.01233   2.09711
   A41        2.09578  -0.00610  -0.00302   0.00000  -0.00566   2.09012
   A42        2.10227  -0.00404  -0.00421   0.00000  -0.00667   2.09561
   A43        1.99355  -0.00032  -0.00052   0.00000  -0.00052   1.99302
   A44        1.48959   0.00235   0.01574   0.00000   0.01779   1.50739
   A45        1.66938   0.00009   0.00802   0.00000   0.01030   1.67968
   A46        3.07169  -0.00980  -0.13443   0.00000  -0.13552   2.93616
   A47        0.77365   0.00585   0.10464   0.00000   0.10903   0.88268
   A48        0.74434   0.00512   0.09804   0.00000   0.10277   0.84710
    D1        0.98629  -0.00034   0.00130   0.00000   0.00130   0.98759
    D2       -1.09174   0.00031   0.00168   0.00000   0.00168  -1.09006
    D3        3.13418  -0.00007   0.00190   0.00000   0.00190   3.13608
    D4       -1.11158  -0.00037   0.00123   0.00000   0.00123  -1.11035
    D5        3.09357   0.00029   0.00161   0.00000   0.00161   3.09518
    D6        1.03630  -0.00010   0.00183   0.00000   0.00183   1.03813
    D7        3.09224  -0.00023   0.00111   0.00000   0.00111   3.09335
    D8        1.01420   0.00042   0.00150   0.00000   0.00150   1.01570
    D9       -1.04306   0.00003   0.00171   0.00000   0.00171  -1.04135
   D10        2.71642  -0.00040  -0.00021   0.00000  -0.00021   2.71621
   D11        0.63369  -0.00039   0.00209   0.00000   0.00209   0.63577
   D12       -1.48432   0.00027   0.00052   0.00000   0.00052  -1.48380
   D13        2.71614   0.00028   0.00282   0.00000   0.00282   2.71895
   D14        0.58938  -0.00032  -0.00015   0.00000  -0.00015   0.58923
   D15       -1.49336  -0.00030   0.00215   0.00000   0.00215  -1.49121
   D16       -1.31888  -0.00004   0.00716   0.00000   0.00716  -1.31172
   D17        1.77586   0.00060   0.00899   0.00000   0.00899   1.78485
   D18        2.86418  -0.00085   0.00685   0.00000   0.00685   2.87103
   D19       -0.32427  -0.00020   0.00868   0.00000   0.00868  -0.31559
   D20        0.75337  -0.00020   0.00685   0.00000   0.00685   0.76022
   D21       -2.43508   0.00044   0.00868   0.00000   0.00868  -2.42640
   D22       -0.09687   0.00028   0.00332   0.00000   0.00332  -0.09355
   D23        3.08995  -0.00030   0.00153   0.00000   0.00153   3.09148
   D24        0.11825  -0.00199  -0.00293   0.00000  -0.00293   0.11532
   D25       -3.07062  -0.00134  -0.00099   0.00000  -0.00099  -3.07161
   D26       -1.55101  -0.00702  -0.11388   0.00000  -0.11402  -1.66503
   D27        1.65856   0.00250   0.01896   0.00000   0.01910   1.67766
   D28        0.95458   0.00521  -0.02505   0.00000  -0.02408   0.93050
   D29       -1.07541  -0.00147  -0.02501   0.00000  -0.02640  -1.10181
   D30        3.10594  -0.00098  -0.02640   0.00000  -0.02567   3.08026
   D31       -1.13167   0.00606  -0.02315   0.00000  -0.02410  -1.15577
   D32        3.12153  -0.00062  -0.02311   0.00000  -0.02642   3.09511
   D33        1.01969  -0.00013  -0.02450   0.00000  -0.02569   0.99400
   D34        3.06670   0.00599  -0.02305   0.00000  -0.02494   3.04176
   D35        1.03671  -0.00070  -0.02301   0.00000  -0.02726   1.00945
   D36       -1.06514  -0.00020  -0.02440   0.00000  -0.02653  -1.09167
   D37        0.31885   0.01275   0.01156   0.00000   0.00956   0.32841
   D38       -1.71114   0.00607   0.01160   0.00000   0.00724  -1.70390
   D39        2.47020   0.00656   0.01021   0.00000   0.00797   2.47817
   D40        2.75577  -0.00172  -0.07704   0.00000  -0.07256   2.68322
   D41        0.82611   0.00313  -0.06891   0.00000  -0.06291   0.76320
   D42       -0.76916   0.00356  -0.25436   0.00000  -0.25913  -1.02829
   D43        0.47027   0.00093   0.04593   0.00000   0.04596   0.51623
   D44        2.54479   0.00044   0.04624   0.00000   0.04679   2.59158
   D45       -1.65839   0.00365   0.04479   0.00000   0.04422  -1.61417
   D46        2.56636  -0.00154   0.05075   0.00000   0.05078   2.61713
   D47       -1.64230  -0.00203   0.05106   0.00000   0.05161  -1.59069
   D48        0.43770   0.00118   0.04961   0.00000   0.04904   0.48674
   D49        0.00961   0.00331  -0.05450   0.00000  -0.05953  -0.04993
   D50        3.12246   0.00279  -0.05368   0.00000  -0.05912   3.06334
   D51       -2.42892  -0.00013  -0.05647   0.00000  -0.05513  -2.48405
   D52       -0.60391   0.00017  -0.07889   0.00000  -0.07822  -0.68213
   D53        1.75861  -0.00097  -0.02464   0.00000  -0.02735   1.73127
   D54       -1.35414  -0.00041  -0.02549   0.00000  -0.02778  -1.38191
   D55       -0.32824   0.00191  -0.01803   0.00000  -0.01987  -0.34811
   D56        2.84220   0.00247  -0.01887   0.00000  -0.02030   2.82190
   D57       -2.42813   0.00072  -0.01860   0.00000  -0.02093  -2.44907
   D58        0.74230   0.00128  -0.01945   0.00000  -0.02136   0.72094
   D59        3.11902   0.00029   0.00171   0.00000   0.00185   3.12087
   D60       -0.05160  -0.00001   0.00272   0.00000   0.00258  -0.04902
   D61        1.66437  -0.00020   0.07825   0.00000   0.08016   1.74453
   D62        1.96279  -0.00241   0.06034   0.00000   0.05933   2.02211
   D63       -0.15454   0.00028   0.11136   0.00000   0.11451  -0.04003
   D64        0.14388  -0.00193   0.09345   0.00000   0.09367   0.23755
         Item               Value     Threshold  Converged?
 Maximum Force            0.012751     0.000450     NO 
 RMS     Force            0.002964     0.000300     NO 
 Maximum Displacement     0.389531     0.001800     NO 
 RMS     Displacement     0.146356     0.001200     NO 
 Predicted change in Energy=-3.619151D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 01:53:53 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.093234   -0.973333   -1.434238
      2          6           0       -3.038606    0.266620   -0.539876
      3          1           0       -2.100674   -1.397036   -1.555358
      4          1           0       -3.484878   -0.703039   -2.410105
      5          1           0       -3.742958   -1.738017   -1.021354
      6          7           0       -2.109089    1.250040   -1.084937
      7          1           0       -2.334724    2.184719   -0.771941
      8          1           0       -2.151859    1.250408   -2.091856
      9          6           0       -2.551039   -0.141726    0.840870
     10          1           0       -4.041872    0.681032   -0.434385
     11          8           0       -3.381257   -0.771081    1.632242
     12          1           0       -4.269327   -0.845641    1.280494
     13          8           0       -1.415759    0.052945    1.213965
     14          1           0        2.577463    0.378284    1.526829
     15          6           0        3.309425    0.371359    0.723640
     16          7           0        1.722751    1.632931   -0.665165
     17          1           0        3.974619    1.218187    0.856730
     18          1           0        2.038207    2.382917   -0.064339
     19          8           0        0.533994   -0.669794   -0.658681
     20          6           0        2.617180    0.474295   -0.637211
     21          1           0        3.907113   -0.528462    0.825407
     22          6           0        1.733708   -0.739747   -0.861564
     23          1           0        1.633853    2.021957   -1.593259
     24          8           0        2.260602   -1.869466   -1.241471
     25          1           0        3.366435    0.528724   -1.425761
     26          1           0        3.206328   -1.829960   -1.395308
     27         29           0       -0.121508    1.133063    0.071067
     28         17           0       -0.443779    3.054911    1.096015
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529821   0.000000
     3  H    1.085988   2.163024   0.000000
     4  H    1.085708   2.153405   1.768684   0.000000
     5  H    1.085060   2.178647   1.760263   1.751118   0.000000
     6  N    2.456409   1.458838   2.688565   2.731920   3.406180
     7  H    3.314705   2.056309   3.673894   3.513629   4.175307
     8  H    2.502733   2.040294   2.701742   2.386248   3.550810
     9  C    2.482269   1.520173   2.742361   3.428697   2.727031
    10  H    2.153263   1.090600   3.056664   2.475756   2.507126
    11  O    3.086610   2.431528   3.491777   4.044247   2.847343
    12  H    2.961295   2.462833   3.612361   3.775741   2.524263
    13  O    3.298507   2.399010   3.200110   4.241067   3.690536
    14  H    6.538470   5.985312   5.876785   7.308945   7.135803
    15  C    6.889026   6.473403   6.131087   7.558918   7.565090
    16  N    5.529719   4.955100   4.959004   5.968330   6.431496
    17  H    7.746344   7.213967   7.040366   8.367044   8.475102
    18  H    6.282733   5.520768   5.800131   6.747608   7.163788
    19  O    3.721613   3.695193   2.876523   4.384053   4.423229
    20  C    5.944721   5.660435   5.157812   6.462537   6.744869
    21  H    7.369448   7.123143   6.520426   8.070969   7.962232
    22  C    4.866404   4.887866   3.951691   5.443616   5.569197
    23  H    5.598428   5.101244   5.063362   5.856129   6.585938
    24  O    5.431738   5.756449   4.398005   5.978026   6.009033
    25  H    6.632011   6.471324   5.797812   7.030409   7.472960
    26  H    6.357657   6.642787   5.327036   6.860903   6.959948
    27  Cu   3.941321   3.103778   3.600522   4.565057   4.748831
    28  Cl   5.445048   4.145339   5.440121   5.971880   6.191930
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011189   0.000000
     8  H    1.007827   1.627438   0.000000
     9  C    2.416829   2.839066   3.270819   0.000000
    10  H    2.117225   2.299864   2.577508   2.127390   0.000000
    11  O    3.617513   3.951213   4.412113   1.308289   2.610745
    12  H    3.828024   4.139838   4.499981   1.908214   2.307222
    13  O    2.683038   3.054960   3.592243   1.210767   3.163546
    14  H    5.435535   5.716391   6.018468   5.200238   6.910399
    15  C    5.779561   6.114038   6.206881   5.884050   7.448389
    16  N    3.873733   4.096215   4.146609   4.866500   5.847243
    17  H    6.386125   6.587456   6.799186   6.665871   8.137546
    18  H    4.418721   4.434243   4.790622   5.315487   6.324612
    19  O    3.294441   4.048533   3.599301   3.470581   4.776357
    20  C    4.810390   5.240712   5.045996   5.410609   6.665348
    21  H    6.557984   6.990951   6.956000   6.469739   8.138569
    22  C    4.333155   5.011255   4.535632   4.649190   5.963088
    23  H    3.855368   4.055941   3.895574   5.302813   5.946001
    24  O    5.371221   6.146048   5.470519   5.520246   6.846723
    25  H    5.533337   5.972689   5.605004   6.372096   7.475897
    26  H    6.151129   6.870917   6.219647   6.402960   7.730774
    27  Cu   2.302283   2.591326   2.968894   2.849615   3.978577
    28  Cl   3.284413   2.796814   4.041817   3.837204   4.574244
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958099   0.000000
    13  O    2.171902   2.992446   0.000000
    14  H    6.069472   6.959684   4.018650   0.000000
    15  C    6.848062   7.696016   4.761216   1.086705   0.000000
    16  N    6.091654   6.770074   3.984687   2.666366   2.457210
    17  H    7.659473   8.508914   5.526444   1.762532   1.085041
    18  H    6.495898   7.212292   4.358063   2.615562   2.506646
    19  O    4.537376   5.182973   2.798337   3.170282   3.270754
    20  C    6.533194   7.269374   4.457464   2.166532   1.530266
    21  H    7.336905   8.195235   5.368610   1.755605   1.085018
    22  C    5.690599   6.374641   3.854260   2.768815   2.496060
    23  H    6.584546   7.164433   4.588861   3.650618   3.301521
    24  O    6.426138   7.074496   4.820836   3.579980   3.159587
    25  H    7.521451   8.216906   5.483055   3.059884   2.155908
    26  H    7.326907   8.000888   5.631814   3.716275   3.057185
    27  Cu   4.085217   4.752093   2.036653   3.158065   3.574541
    28  Cl   4.853302   5.466549   3.157603   4.059290   4.628894
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749380   0.000000
    18  H    1.011427   2.440216   0.000000
    19  O    2.591472   4.207000   3.454699   0.000000
    20  C    1.463975   2.151250   2.075146   2.376776   0.000000
    21  H    3.415386   1.748234   3.572196   3.687875   2.192874
    22  C    2.380818   3.436237   3.237178   1.218757   1.518142
    23  H    1.010248   3.482482   1.622157   3.054283   2.067902
    24  O    3.590013   4.107786   4.417902   2.181750   2.446527
    25  H    2.121197   2.460693   2.656255   3.169792   1.089108
    26  H    3.837412   3.866931   4.569937   3.004992   2.496277
    27  Cu   2.047729   4.171663   2.498968   2.052440   2.904487
    28  Cl   3.133310   4.790935   2.821038   4.231835   4.362696
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.759384   0.000000
    23  H    4.185964   2.858733   0.000000
    24  O    2.963321   1.303155   3.957239   0.000000
    25  H    2.545139   2.143160   2.293390   2.647290   0.000000
    26  H    2.667690   1.908418   4.165229   0.958970   2.364309
    27  Cu   4.422610   2.796255   2.577092   4.051220   3.843366
    28  Cl   5.643053   4.793015   3.551865   6.084982   5.220986
                   26         27         28
    26  H    0.000000
    27  Cu   4.690870   0.000000
    28  Cl   6.587256   2.201789   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.707405    2.014822    0.960725
      2          6           0       -2.716769    0.521525    0.628573
      3          1           0       -1.716140    2.430874    0.806892
      4          1           0       -2.996137    2.160455    1.997155
      5          1           0       -3.409175    2.567642    0.344879
      6          7           0       -1.719409   -0.185848    1.424253
      7          1           0       -1.956520   -1.163157    1.529837
      8          1           0       -1.663196    0.212593    2.348266
      9          6           0       -2.374979    0.340668   -0.841596
     10          1           0       -3.717333    0.120407    0.794056
     11          8           0       -3.290842    0.623454   -1.732016
     12          1           0       -4.141405    0.849643   -1.353420
     13          8           0       -1.278213   -0.009475   -1.216378
     14          1           0        2.670614   -0.516078   -1.763801
     15          6           0        3.477555   -0.207777   -1.104464
     16          7           0        2.059471   -0.784147    0.817701
     17          1           0        4.142756   -1.052100   -0.956338
     18          1           0        2.328935   -1.716981    0.534515
     19          8           0        0.831456    1.353126    0.017845
     20          6           0        2.924248    0.250015    0.246829
     21          1           0        4.044846    0.565785   -1.611462
     22          6           0        2.043705    1.472242    0.058259
     23          1           0        2.069581   -0.772815    1.827836
     24          8           0        2.583353    2.648759   -0.092738
     25          1           0        3.748146    0.495820    0.915355
     26          1           0        3.540194    2.653327   -0.029038
     27         29           0        0.142564   -0.577112    0.127921
     28         17           0       -0.241419   -2.740300   -0.017165
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6941191      0.3949318      0.3052798
 Leave Link  202 at Sat Jul 24 01:53:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1587.7962633442 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 01:53:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.79D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.60D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 01:53:54 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 01:53:54 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999914   -0.006356   -0.003421    0.010952 Ang=  -1.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999849    0.006517    0.001522   -0.016049 Ang=   1.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.51D-01
 Max alpha theta=  8.289 degrees.
 Max  beta theta= 13.472 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Sat Jul 24 01:53:55 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.47916029568    
 DIIS: error= 5.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47916029568     IErMin= 1 ErrMin= 5.26D-03
 ErrMax= 5.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.899 Goal=   None    Shift=    0.000
 Gap=   101.949 Goal=   None    Shift=    0.000
 GapD=  101.949 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.20D-02 MaxDP=2.34D+00              OVMax= 6.00D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.10D-03    CP:  1.11D+00
 E= -2747.47992999213     Delta-E=       -0.000769696451 Rises=F Damp=F
 DIIS: error= 3.02D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.47992999213     IErMin= 2 ErrMin= 3.02D-04
 ErrMax= 3.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 2.82D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
 Coeff-Com:  0.197D-01 0.980D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.197D-01 0.980D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=4.52D-04 MaxDP=9.01D-02 DE=-7.70D-04 OVMax= 4.17D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.52D-04    CP:  1.10D+00  9.82D-01
 E= -2747.47992852277     Delta-E=        0.000001469354 Rises=F Damp=F
 DIIS: error= 3.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.47992999213     IErMin= 2 ErrMin= 3.02D-04
 ErrMax= 3.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 3.96D-04
 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01
 Coeff-Com: -0.271D-02 0.525D+00 0.478D+00
 Coeff-En:   0.000D+00 0.505D+00 0.495D+00
 Coeff:     -0.945D-03 0.512D+00 0.489D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.29D-04 MaxDP=1.18D-01 DE= 1.47D-06 OVMax= 2.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.11D+00  1.03D+00  6.05D-01
 E= -2747.48001128156     Delta-E=       -0.000082758783 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48001128156     IErMin= 4 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 3.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.186D+00 0.207D+00 0.609D+00
 Coeff:     -0.157D-02 0.186D+00 0.207D+00 0.609D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.36D-05 MaxDP=7.47D-03 DE=-8.28D-05 OVMax= 2.92D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.88D-05    CP:  1.11D+00  1.03D+00  6.99D-01  9.63D-01
 E= -2747.48001236543     Delta-E=       -0.000001083870 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48001236543     IErMin= 5 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 8.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-03-0.300D-01-0.545D-02 0.342D+00 0.694D+00
 Coeff:     -0.160D-03-0.300D-01-0.545D-02 0.342D+00 0.694D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.41D-05 MaxDP=1.59D-02 DE=-1.08D-06 OVMax= 3.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.11D+00  1.04D+00  7.07D-01  1.26D+00  9.26D-01
 E= -2747.48001280682     Delta-E=       -0.000000441394 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48001280682     IErMin= 6 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-04-0.322D-01-0.230D-01 0.948D-01 0.321D+00 0.639D+00
 Coeff:      0.824D-04-0.322D-01-0.230D-01 0.948D-01 0.321D+00 0.639D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=2.64D-03 DE=-4.41D-07 OVMax= 2.46D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.64D-06    CP:  1.11D+00  1.04D+00  7.27D-01  1.31D+00  1.07D+00
                    CP:  9.94D-01
 E= -2747.48001299011     Delta-E=       -0.000000183294 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48001299011     IErMin= 7 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-04 0.280D-02-0.936D-03-0.507D-01-0.106D+00 0.720D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.352D-04 0.280D-02-0.936D-03-0.507D-01-0.106D+00 0.720D-01
 Coeff:      0.108D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=2.46D-03 DE=-1.83D-07 OVMax= 3.98D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.11D+00  1.04D+00  7.38D-01  1.38D+00  1.13D+00
                    CP:  1.24D+00  1.55D+00
 E= -2747.48001320664     Delta-E=       -0.000000216522 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48001320664     IErMin= 8 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-04 0.255D-01 0.168D-01-0.903D-01-0.284D+00-0.403D+00
 Coeff-Com:  0.500D+00 0.124D+01
 Coeff:     -0.475D-04 0.255D-01 0.168D-01-0.903D-01-0.284D+00-0.403D+00
 Coeff:      0.500D+00 0.124D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=3.05D-03 DE=-2.17D-07 OVMax= 6.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  1.11D+00  1.04D+00  7.52D-01  1.45D+00  1.20D+00
                    CP:  1.46D+00  2.13D+00  2.48D+00
 E= -2747.48001349596     Delta-E=       -0.000000289327 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48001349596     IErMin= 9 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 9.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-04 0.895D-02 0.950D-02 0.210D-01 0.165D-03-0.290D+00
 Coeff-Com: -0.115D+01 0.601D+00 0.180D+01
 Coeff:     -0.678D-04 0.895D-02 0.950D-02 0.210D-01 0.165D-03-0.290D+00
 Coeff:     -0.115D+01 0.601D+00 0.180D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=4.01D-03 DE=-2.89D-07 OVMax= 1.27D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.44D-06    CP:  1.11D+00  1.04D+00  7.66D-01  1.52D+00  1.24D+00
                    CP:  1.71D+00  2.75D+00  3.00D+00  3.00D+00
 E= -2747.48001387806     Delta-E=       -0.000000382097 Rises=F Damp=F
 DIIS: error= 8.29D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48001387806     IErMin=10 ErrMin= 8.29D-06
 ErrMax= 8.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 6.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.152D-01-0.882D-02 0.682D-01 0.210D+00 0.182D+00
 Coeff-Com: -0.714D+00-0.762D+00 0.663D+00 0.138D+01
 Coeff:      0.105D-04-0.152D-01-0.882D-02 0.682D-01 0.210D+00 0.182D+00
 Coeff:     -0.714D+00-0.762D+00 0.663D+00 0.138D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.24D-03 DE=-3.82D-07 OVMax= 1.13D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.47D-06    CP:  1.11D+00  1.04D+00  7.73D-01  1.53D+00  1.19D+00
                    CP:  1.66D+00  2.96D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2747.48001402299     Delta-E=       -0.000000144935 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48001402299     IErMin=11 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 2.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.907D-02-0.621D-02 0.249D-01 0.986D-01 0.143D+00
 Coeff-Com: -0.214D-01-0.479D+00-0.129D+00 0.575D+00 0.804D+00
 Coeff:      0.215D-04-0.907D-02-0.621D-02 0.249D-01 0.986D-01 0.143D+00
 Coeff:     -0.214D-01-0.479D+00-0.129D+00 0.575D+00 0.804D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=4.83D-04 DE=-1.45D-07 OVMax= 2.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  1.11D+00  1.04D+00  7.71D-01  1.52D+00  1.16D+00
                    CP:  1.60D+00  2.79D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.29D+00
 E= -2747.48001403287     Delta-E=       -0.000000009875 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48001403287     IErMin=12 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 5.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-06 0.254D-02 0.143D-02-0.153D-01-0.354D-01-0.331D-01
 Coeff-Com:  0.196D+00 0.107D+00-0.191D+00-0.254D+00 0.140D+00 0.108D+01
 Coeff:      0.670D-06 0.254D-02 0.143D-02-0.153D-01-0.354D-01-0.331D-01
 Coeff:      0.196D+00 0.107D+00-0.191D+00-0.254D+00 0.140D+00 0.108D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=4.71D-04 DE=-9.88D-09 OVMax= 8.43D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.76D-07    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.15D+00
                    CP:  1.56D+00  2.72D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.36D+00  1.57D+00
 E= -2747.48001403448     Delta-E=       -0.000000001612 Rises=F Damp=F
 DIIS: error= 9.97D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48001403448     IErMin=13 ErrMin= 9.97D-07
 ErrMax= 9.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-05 0.223D-02 0.143D-02-0.910D-02-0.265D-01-0.330D-01
 Coeff-Com:  0.736D-01 0.111D+00-0.522D-01-0.178D+00-0.715D-01 0.397D+00
 Coeff-Com:  0.785D+00
 Coeff:     -0.274D-05 0.223D-02 0.143D-02-0.910D-02-0.265D-01-0.330D-01
 Coeff:      0.736D-01 0.111D+00-0.522D-01-0.178D+00-0.715D-01 0.397D+00
 Coeff:      0.785D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.38D-07 MaxDP=1.49D-04 DE=-1.61D-09 OVMax= 1.91D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.15D+00
                    CP:  1.55D+00  2.72D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.36D+00  1.73D+00  1.25D+00
 E= -2747.48001403512     Delta-E=       -0.000000000643 Rises=F Damp=F
 DIIS: error= 8.24D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48001403512     IErMin=14 ErrMin= 8.24D-07
 ErrMax= 8.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 4.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-05-0.202D-03-0.524D-04 0.280D-02 0.421D-02 0.103D-02
 Coeff-Com: -0.563D-01 0.200D-02 0.604D-01 0.373D-01-0.911D-01-0.309D+00
 Coeff-Com:  0.324D+00 0.103D+01
 Coeff:     -0.128D-05-0.202D-03-0.524D-04 0.280D-02 0.421D-02 0.103D-02
 Coeff:     -0.563D-01 0.200D-02 0.604D-01 0.373D-01-0.911D-01-0.309D+00
 Coeff:      0.324D+00 0.103D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=4.96D-05 DE=-6.43D-10 OVMax= 1.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.15D+00
                    CP:  1.55D+00  2.74D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.34D+00  1.82D+00  1.46D+00  1.73D+00
 E= -2747.48001403562     Delta-E=       -0.000000000499 Rises=F Damp=F
 DIIS: error= 6.69D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48001403562     IErMin=15 ErrMin= 6.69D-07
 ErrMax= 6.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-05-0.208D-02-0.134D-02 0.891D-02 0.252D-01 0.321D-01
 Coeff-Com: -0.746D-01-0.102D+00 0.540D-01 0.165D+00 0.508D-01-0.411D+00
 Coeff-Com: -0.667D+00 0.996D-01 0.182D+01
 Coeff:      0.236D-05-0.208D-02-0.134D-02 0.891D-02 0.252D-01 0.321D-01
 Coeff:     -0.746D-01-0.102D+00 0.540D-01 0.165D+00 0.508D-01-0.411D+00
 Coeff:     -0.667D+00 0.996D-01 0.182D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.43D-07 MaxDP=7.05D-05 DE=-4.99D-10 OVMax= 3.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.16D+00
                    CP:  1.55D+00  2.77D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.31D+00  1.90D+00  1.78D+00  2.87D+00  3.00D+00
 E= -2747.48001403638     Delta-E=       -0.000000000759 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48001403638     IErMin=16 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-05-0.289D-03-0.242D-03 0.902D-04 0.212D-02 0.695D-02
 Coeff-Com:  0.227D-01-0.230D-01-0.279D-01 0.568D-02 0.648D-01 0.120D+00
 Coeff-Com: -0.349D+00-0.648D+00 0.388D+00 0.144D+01
 Coeff:      0.133D-05-0.289D-03-0.242D-03 0.902D-04 0.212D-02 0.695D-02
 Coeff:      0.227D-01-0.230D-01-0.279D-01 0.568D-02 0.648D-01 0.120D+00
 Coeff:     -0.349D+00-0.648D+00 0.388D+00 0.144D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.12D-07 MaxDP=1.01D-04 DE=-7.59D-10 OVMax= 3.00D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.30D-07    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.16D+00
                    CP:  1.55D+00  2.79D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.29D+00  1.92D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -2747.48001403678     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48001403678     IErMin=17 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 6.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-06 0.924D-03 0.564D-03-0.405D-02-0.123D-01-0.122D-01
 Coeff-Com:  0.400D-01 0.444D-01-0.333D-01-0.774D-01-0.112D-01 0.228D+00
 Coeff-Com:  0.214D+00-0.191D+00-0.726D+00 0.331D+00 0.121D+01
 Coeff:     -0.819D-06 0.924D-03 0.564D-03-0.405D-02-0.123D-01-0.122D-01
 Coeff:      0.400D-01 0.444D-01-0.333D-01-0.774D-01-0.112D-01 0.228D+00
 Coeff:      0.214D+00-0.191D+00-0.726D+00 0.331D+00 0.121D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=7.91D-05 DE=-4.02D-10 OVMax= 1.58D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  1.11D+00  1.04D+00  7.70D-01  1.51D+00  1.16D+00
                    CP:  1.54D+00  2.79D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.29D+00  1.95D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.54D+00
 E= -2747.48001403684     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 5.59D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48001403684     IErMin=18 ErrMin= 5.59D-08
 ErrMax= 5.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 2.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-06 0.532D-04 0.448D-04 0.135D-03-0.639D-03-0.632D-03
 Coeff-Com: -0.632D-02 0.531D-02 0.580D-02-0.141D-03-0.137D-01-0.246D-01
 Coeff-Com:  0.606D-01 0.136D+00-0.632D-01-0.292D+00-0.333D-01 0.123D+01
 Coeff:     -0.266D-06 0.532D-04 0.448D-04 0.135D-03-0.639D-03-0.632D-03
 Coeff:     -0.632D-02 0.531D-02 0.580D-02-0.141D-03-0.137D-01-0.246D-01
 Coeff:      0.606D-01 0.136D+00-0.632D-01-0.292D+00-0.333D-01 0.123D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=2.78D-05 DE=-5.46D-11 OVMax= 4.22D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.11D+00  1.04D+00  7.69D-01  1.51D+00  1.16D+00
                    CP:  1.54D+00  2.79D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.28D+00  1.99D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00  1.44D+00
 E= -2747.48001403681     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.48001403684     IErMin=19 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 4.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06-0.281D-03-0.168D-03 0.138D-02 0.376D-02 0.388D-02
 Coeff-Com: -0.153D-01-0.124D-01 0.127D-01 0.249D-01-0.123D-02-0.830D-01
 Coeff-Com: -0.461D-01 0.112D+00 0.213D+00-0.217D+00-0.414D+00 0.463D+00
 Coeff-Com:  0.955D+00
 Coeff:      0.152D-06-0.281D-03-0.168D-03 0.138D-02 0.376D-02 0.388D-02
 Coeff:     -0.153D-01-0.124D-01 0.127D-01 0.249D-01-0.123D-02-0.830D-01
 Coeff:     -0.461D-01 0.112D+00 0.213D+00-0.217D+00-0.414D+00 0.463D+00
 Coeff:      0.955D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.75D-08 MaxDP=1.41D-05 DE= 3.18D-11 OVMax= 1.83D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.11D+00  1.04D+00  7.69D-01  1.51D+00  1.16D+00
                    CP:  1.54D+00  2.78D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.28D+00  2.02D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.79D+00  1.31D+00
 E= -2747.48001403691     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48001403691     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-06-0.104D-03-0.668D-04 0.378D-03 0.141D-02 0.136D-02
 Coeff-Com: -0.285D-02-0.558D-02 0.231D-02 0.791D-02 0.395D-02-0.198D-01
 Coeff-Com: -0.310D-01-0.643D-02 0.870D-01 0.178D-01-0.122D+00-0.222D+00
 Coeff-Com:  0.300D+00 0.987D+00
 Coeff:      0.125D-06-0.104D-03-0.668D-04 0.378D-03 0.141D-02 0.136D-02
 Coeff:     -0.285D-02-0.558D-02 0.231D-02 0.791D-02 0.395D-02-0.198D-01
 Coeff:     -0.310D-01-0.643D-02 0.870D-01 0.178D-01-0.122D+00-0.222D+00
 Coeff:      0.300D+00 0.987D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=3.38D-06 DE=-1.01D-10 OVMax= 7.94D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48001403679     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48001403691     IErMin=20 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 5.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-04 0.445D-04-0.381D-03-0.948D-03-0.109D-02 0.424D-02
 Coeff-Com:  0.313D-02-0.341D-02-0.663D-02 0.569D-03 0.217D-01 0.126D-01
 Coeff-Com: -0.317D-01-0.565D-01 0.619D-01 0.114D+00-0.147D+00-0.265D+00
 Coeff-Com:  0.623D-01 0.123D+01
 Coeff:      0.740D-04 0.445D-04-0.381D-03-0.948D-03-0.109D-02 0.424D-02
 Coeff:      0.313D-02-0.341D-02-0.663D-02 0.569D-03 0.217D-01 0.126D-01
 Coeff:     -0.317D-01-0.565D-01 0.619D-01 0.114D+00-0.147D+00-0.265D+00
 Coeff:      0.623D-01 0.123D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=9.84D-06 DE= 1.16D-10 OVMax= 6.66D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00
 E= -2747.48001403678     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48001403691     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-05 0.233D-04-0.673D-05-0.427D-05-0.534D-03 0.277D-03
 Coeff-Com:  0.474D-03 0.110D-03-0.114D-02-0.179D-02 0.439D-02 0.133D-01
 Coeff-Com: -0.862D-02-0.251D-01 0.529D-02 0.119D+00-0.362D-01-0.381D+00
 Coeff-Com: -0.276D+00 0.159D+01
 Coeff:     -0.134D-05 0.233D-04-0.673D-05-0.427D-05-0.534D-03 0.277D-03
 Coeff:      0.474D-03 0.110D-03-0.114D-02-0.179D-02 0.439D-02 0.133D-01
 Coeff:     -0.862D-02-0.251D-01 0.529D-02 0.119D+00-0.362D-01-0.381D+00
 Coeff:     -0.276D+00 0.159D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=6.62D-06 DE= 7.28D-12 OVMax= 6.98D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.73D+00
 E= -2747.48001403674     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48001403691     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-04 0.222D-05 0.359D-04-0.531D-03 0.760D-04 0.487D-03
 Coeff-Com:  0.420D-03-0.657D-03-0.327D-02 0.430D-03 0.113D-01 0.484D-02
 Coeff-Com: -0.206D-01-0.252D-01 0.651D-01 0.839D-01-0.755D-01-0.561D+00
 Coeff-Com:  0.860D-01 0.143D+01
 Coeff:      0.239D-04 0.222D-05 0.359D-04-0.531D-03 0.760D-04 0.487D-03
 Coeff:      0.420D-03-0.657D-03-0.327D-02 0.430D-03 0.113D-01 0.484D-02
 Coeff:     -0.206D-01-0.252D-01 0.651D-01 0.839D-01-0.755D-01-0.561D+00
 Coeff:      0.860D-01 0.143D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=4.97D-06 DE= 4.18D-11 OVMax= 6.81D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.13D-09    CP:  1.00D+00  2.31D+00  2.07D+00
 E= -2747.48001403675     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.17D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48001403691     IErMin=20 ErrMin= 8.17D-09
 ErrMax= 8.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-14 BMatP= 6.77D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.35D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.38D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.64D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.788D-04 0.388D-03 0.185D-03-0.247D-02-0.539D-02 0.585D-02
 Coeff-Com:  0.128D-01-0.839D-02-0.726D-01 0.323D-01 0.258D+00 0.172D+00
 Coeff-Com: -0.113D+01-0.205D-01 0.176D+01
 Coeff:     -0.788D-04 0.388D-03 0.185D-03-0.247D-02-0.539D-02 0.585D-02
 Coeff:      0.128D-01-0.839D-02-0.726D-01 0.323D-01 0.258D+00 0.172D+00
 Coeff:     -0.113D+01-0.205D-01 0.176D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=6.27D-06 DE=-3.64D-12 OVMax= 7.80D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.79D-09    CP:  1.00D+00  2.96D+00  2.80D+00  2.31D+00
 E= -2747.48001403676     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 4.37D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.48001403691     IErMin=16 ErrMin= 4.37D-09
 ErrMax= 4.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 3.67D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.79D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.212D-03 0.288D-03-0.167D-02-0.564D-02 0.277D-02 0.124D-01
 Coeff-Com:  0.306D-02-0.550D-01-0.156D-01 0.140D+00 0.295D+00-0.477D+00
 Coeff-Com: -0.643D+00 0.615D+00 0.113D+01
 Coeff:      0.212D-03 0.288D-03-0.167D-02-0.564D-02 0.277D-02 0.124D-01
 Coeff:      0.306D-02-0.550D-01-0.156D-01 0.140D+00 0.295D+00-0.477D+00
 Coeff:     -0.643D+00 0.615D+00 0.113D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.93D-06 DE=-1.73D-11 OVMax= 4.91D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.34D-09    CP:  1.00D+00  3.00D+00  2.90D+00  3.00D+00  1.88D+00
 E= -2747.48001403676     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 2.29D-09 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.48001403691     IErMin=16 ErrMin= 2.29D-09
 ErrMax= 2.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-15 BMatP= 1.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.480D-03 0.228D-03-0.192D-02-0.729D-03 0.311D-02 0.386D-02
 Coeff-Com: -0.897D-02-0.203D-01-0.707D-02 0.110D+00 0.143D+00-0.345D+00
 Coeff-Com: -0.245D+00 0.475D+00 0.893D+00
 Coeff:      0.480D-03 0.228D-03-0.192D-02-0.729D-03 0.311D-02 0.386D-02
 Coeff:     -0.897D-02-0.203D-01-0.707D-02 0.110D+00 0.143D+00-0.345D+00
 Coeff:     -0.245D+00 0.475D+00 0.893D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=2.03D-06 DE= 1.82D-12 OVMax= 1.66D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.47D-09    CP:  1.00D+00  3.00D+00  2.72D+00  3.00D+00  2.33D+00
                    CP:  1.44D+00
 E= -2747.48001403672     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.17D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.48001403691     IErMin=16 ErrMin= 1.17D-09
 ErrMax= 1.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 4.55D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.45D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.172D-03 0.233D-03-0.152D-03-0.140D-02 0.165D-03 0.107D-01
 Coeff-Com: -0.835D-03-0.333D-01-0.453D-01 0.148D+00 0.428D-01-0.221D+00
 Coeff-Com: -0.722D-01 0.312D+00 0.860D+00
 Coeff:      0.172D-03 0.233D-03-0.152D-03-0.140D-02 0.165D-03 0.107D-01
 Coeff:     -0.835D-03-0.333D-01-0.453D-01 0.148D+00 0.428D-01-0.221D+00
 Coeff:     -0.722D-01 0.312D+00 0.860D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.14D-09 MaxDP=5.42D-07 DE= 4.18D-11 OVMax= 4.62D-08

 SCF Done:  E(UBHandHLYP) =  -2747.48001404     A.U. after   27 cycles
            NFock= 27  Conv=0.31D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739260455901D+03 PE=-9.683718981780D+03 EE= 2.609182248498D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 01:57:41 2021, MaxMem=  4294967296 cpu:      3604.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13824149D+03


 **** Warning!!: The largest beta MO coefficient is  0.13884876D+03

 Leave Link  801 at Sat Jul 24 01:57:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 01:57:42 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 01:57:42 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 02:02:04 2021, MaxMem=  4294967296 cpu:      4151.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 3.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+01 6.33D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.78D-03 7.59D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.19D-05 7.84D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.76D-07 4.48D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.37D-09 5.14D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-11 4.49D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-13 3.08D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.93D-15 6.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 02:19:39 2021, MaxMem=  4294967296 cpu:     16841.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 02:19:40 2021, MaxMem=  4294967296 cpu:        13.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 02:19:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 02:23:27 2021, MaxMem=  4294967296 cpu:      3625.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.35527782D+00 2.27332137D+00 1.95567427D+00
 Polarizability= 1.42793804D+02-5.21876091D-01 1.25451822D+02
                -1.19887730D+00 1.06723784D+00 1.00931731D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000039610   -0.000102925   -0.000042002
      2        6           0.000006810   -0.000011976    0.000033709
      3        1          -0.000123018    0.000036312   -0.000011829
      4        1          -0.000035648    0.000011740    0.000005245
      5        1          -0.000043863    0.000003930   -0.000001892
      6        7           0.000213708    0.000017323    0.000217648
      7        1          -0.000077848   -0.000096138    0.000021860
      8        1           0.000090025   -0.000090935   -0.000016747
      9        6          -0.000028516    0.000060203    0.000034922
     10        1           0.000002107    0.000016622    0.000000281
     11        8          -0.000058711   -0.000025057    0.000049098
     12        1           0.000002739    0.000008506   -0.000009259
     13        8          -0.000342866   -0.000352257    0.000313379
     14        1           0.000072811    0.000032265    0.000019566
     15        6           0.000290327    0.000842905    0.002048883
     16        7           0.001781643    0.003721830    0.000533086
     17        1          -0.000229867    0.000438722   -0.000134449
     18        1           0.001334776    0.000176772   -0.000395535
     19        8           0.005154690   -0.002195631   -0.002122953
     20        6           0.001692645   -0.001544856    0.000615838
     21        1          -0.000620313   -0.000706904   -0.002190560
     22        6          -0.004523213    0.000686002    0.001012020
     23        1           0.000250191    0.000124018   -0.000105317
     24        8          -0.000735045    0.000501922    0.000283883
     25        1          -0.000410268    0.000127041   -0.000241506
     26        1           0.000061789    0.000057317    0.000078614
     27       29          -0.005183911   -0.002574145    0.001373657
     28       17           0.001419217    0.000837394   -0.001369641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005183911 RMS     0.001269693
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 02:23:27 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004507708 RMS     0.001079544
 Search for a local minimum.
 Step number  19 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10795D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00026   0.00064   0.00151   0.00231   0.00260
     Eigenvalues ---    0.00307   0.00372   0.00391   0.00903   0.01244
     Eigenvalues ---    0.01323   0.01827   0.02100   0.03230   0.03274
     Eigenvalues ---    0.03827   0.03975   0.04244   0.04297   0.04422
     Eigenvalues ---    0.04571   0.04734   0.04861   0.04974   0.05369
     Eigenvalues ---    0.05608   0.05705   0.05849   0.06050   0.06820
     Eigenvalues ---    0.08779   0.09483   0.10687   0.11371   0.13150
     Eigenvalues ---    0.13656   0.14025   0.15776   0.16141   0.16173
     Eigenvalues ---    0.16391   0.16520   0.16619   0.17856   0.18214
     Eigenvalues ---    0.19245   0.20820   0.21899   0.22119   0.23415
     Eigenvalues ---    0.25527   0.26838   0.26997   0.29124   0.30810
     Eigenvalues ---    0.31549   0.33658   0.34460   0.34983   0.36127
     Eigenvalues ---    0.36262   0.36307   0.36750   0.36853   0.38623
     Eigenvalues ---    0.39759   0.44177   0.47166   0.47632   0.47875
     Eigenvalues ---    0.48357   0.51591   0.53372   0.56200   0.56491
     Eigenvalues ---    0.85517   0.86862   1.15921
 RFO step:  Lambda=-1.22197559D-03 EMin= 2.59466436D-04
 Quintic linear search produced a step of  0.00341.
 Iteration  1 RMS(Cart)=  0.10236196 RMS(Int)=  0.00416089
 Iteration  2 RMS(Cart)=  0.01035063 RMS(Int)=  0.00059112
 Iteration  3 RMS(Cart)=  0.00004879 RMS(Int)=  0.00058993
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00058993
 ITry= 1 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89094   0.00008   0.00000  -0.00054  -0.00054   2.89040
    R2        2.05222  -0.00013   0.00000  -0.00038  -0.00038   2.05184
    R3        2.05169   0.00001   0.00000   0.00008   0.00008   2.05177
    R4        2.05047   0.00002   0.00000   0.00004   0.00004   2.05051
    R5        2.75680  -0.00005   0.00000   0.00485   0.00484   2.76165
    R6        2.87271  -0.00027   0.00000   0.00191   0.00192   2.87463
    R7        2.06094   0.00000   0.00000  -0.00089  -0.00089   2.06004
    R8        1.91087  -0.00006   0.00000   0.00020   0.00020   1.91107
    R9        1.90452   0.00001   0.00000   0.00061   0.00061   1.90513
   R10        2.47231   0.00007   0.00001   0.00362   0.00363   2.47594
   R11        2.28802  -0.00005  -0.00001  -0.00415  -0.00416   2.28386
   R12        1.81054   0.00000   0.00000  -0.00022  -0.00022   1.81032
   R13        3.84872   0.00084   0.00015   0.10513   0.10528   3.95400
   R14        2.05358  -0.00046   0.00000  -0.00006   0.00028   2.05386
   R15        7.67095  -0.00059   0.00340   0.23522   0.23974   7.91068
   R16        2.05043   0.00019   0.00000  -0.00010  -0.00010   2.05033
   R17        2.89178  -0.00150   0.00000  -0.00133  -0.00117   2.89061
   R18        2.05039   0.00004   0.00000   0.00013   0.00013   2.05052
   R19        8.74734   0.00097   0.00267   0.18507   0.18666   8.93400
   R20        1.91132   0.00031   0.00000  -0.00067  -0.00067   1.91065
   R21        2.76651   0.00113  -0.00001   0.00124   0.00123   2.76775
   R22        1.90909   0.00012   0.00000   0.00017   0.00017   1.90926
   R23        2.30312  -0.00285   0.00002  -0.00500  -0.00473   2.29838
   R24        3.87855   0.00050  -0.00005  -0.01265  -0.01296   3.86559
   R25        2.86887   0.00291  -0.00001   0.00147   0.00195   2.87082
   R26        2.05812  -0.00010   0.00000   0.00010   0.00010   2.05821
   R27        2.46261  -0.00086   0.00000   0.00033   0.00033   2.46294
   R28        1.81219   0.00005   0.00000   0.00002   0.00002   1.81221
   R29        4.16078   0.00115  -0.00002  -0.00882  -0.00916   4.15161
    A1        1.92708   0.00006  -0.00001   0.00066   0.00065   1.92773
    A2        1.91407  -0.00003   0.00000   0.00082   0.00081   1.91488
    A3        1.94995  -0.00002   0.00000  -0.00172  -0.00172   1.94823
    A4        1.90348   0.00000   0.00000   0.00046   0.00046   1.90394
    A5        1.89100   0.00000   0.00000   0.00008   0.00008   1.89108
    A6        1.87703   0.00000   0.00000  -0.00028  -0.00028   1.87675
    A7        1.92912   0.00016   0.00000   0.00212   0.00212   1.93124
    A8        1.90152   0.00022   0.00000   0.00378   0.00377   1.90530
    A9        1.90889  -0.00018   0.00000   0.00036   0.00036   1.90924
   A10        1.89239  -0.00041   0.00000  -0.00287  -0.00287   1.88951
   A11        1.94564   0.00013   0.00000  -0.00666  -0.00666   1.93898
   A12        1.88521   0.00009   0.00000   0.00351   0.00349   1.88871
   A13        1.94473  -0.00016   0.00000  -0.00257  -0.00257   1.94216
   A14        1.92463   0.00004   0.00000   0.00083   0.00084   1.92546
   A15        1.87491   0.00008   0.00000  -0.00153  -0.00153   1.87338
   A16        2.06587   0.00021  -0.00001  -0.00241  -0.00242   2.06346
   A17        2.13818  -0.00048   0.00000  -0.00455  -0.00454   2.13364
   A18        2.07827   0.00027   0.00001   0.00695   0.00695   2.08522
   A19        1.98620  -0.00002   0.00000   0.00006   0.00005   1.98626
   A20        2.10390  -0.00004  -0.00003  -0.03285  -0.03288   2.07101
   A21        1.89368  -0.00011   0.00001   0.00312   0.00296   1.89664
   A22        1.93066   0.00047   0.00000  -0.00034  -0.00084   1.92983
   A23        1.88283  -0.00007  -0.00004   0.00389   0.00560   1.88844
   A24        1.91124  -0.00093   0.00000  -0.00007   0.00064   1.91189
   A25        1.87343   0.00028  -0.00003   0.00965   0.00924   1.88267
   A26        1.60556   0.00189   0.00002   0.03547   0.03500   1.64055
   A27        1.96967   0.00034   0.00005  -0.01533  -0.01675   1.95292
   A28        1.22999  -0.00057  -0.00046  -0.05318  -0.05377   1.17622
   A29        2.73858  -0.00193   0.00027  -0.00740  -0.01171   2.72688
   A30        1.96596  -0.00152   0.00003  -0.00220  -0.00218   1.96379
   A31        1.86255   0.00021  -0.00004  -0.00418  -0.00423   1.85833
   A32        1.95635  -0.00009   0.00001   0.00053   0.00054   1.95689
   A33        2.00864  -0.00073   0.00009   0.00995   0.00846   2.01710
   A34        1.92474  -0.00230   0.00003   0.00149   0.00182   1.92655
   A35        1.91865  -0.00109  -0.00001   0.00171   0.00143   1.92008
   A36        1.91349   0.00123  -0.00002   0.00063   0.00047   1.91396
   A37        1.84890   0.00359   0.00000   0.00831   0.00820   1.85710
   A38        1.94651  -0.00120   0.00000  -0.00273  -0.00277   1.94374
   A39        1.91061  -0.00021   0.00000  -0.00929  -0.00907   1.90155
   A40        2.09711   0.00369  -0.00001   0.01322   0.01275   2.10986
   A41        2.09012  -0.00222   0.00000  -0.00676  -0.00652   2.08360
   A42        2.09561  -0.00148   0.00001  -0.00645  -0.00623   2.08938
   A43        1.99302  -0.00014   0.00000  -0.00013  -0.00013   1.99289
   A44        1.50739   0.00071  -0.00006  -0.01050  -0.01052   1.49687
   A45        1.67968   0.00010  -0.00003   0.01342   0.01336   1.69304
   A46        2.93616  -0.00316   0.00056   0.01182   0.01102   2.94718
   A47        0.88268   0.00183  -0.00042  -0.00506  -0.00723   0.87545
   A48        0.84710   0.00158  -0.00039  -0.00589  -0.00779   0.83931
    D1        0.98759  -0.00014  -0.00001  -0.00074  -0.00075   0.98685
    D2       -1.09006   0.00013  -0.00001  -0.00084  -0.00084  -1.09090
    D3        3.13608   0.00000  -0.00001  -0.00746  -0.00747   3.12861
    D4       -1.11035  -0.00016  -0.00001  -0.00224  -0.00225  -1.11260
    D5        3.09518   0.00011  -0.00001  -0.00234  -0.00235   3.09283
    D6        1.03813  -0.00002  -0.00001  -0.00896  -0.00897   1.02916
    D7        3.09335  -0.00012   0.00000  -0.00134  -0.00135   3.09201
    D8        1.01570   0.00015  -0.00001  -0.00144  -0.00144   1.01426
    D9       -1.04135   0.00003  -0.00001  -0.00806  -0.00807  -1.04942
   D10        2.71621  -0.00008   0.00000  -0.04206  -0.04206   2.67415
   D11        0.63577  -0.00010  -0.00001  -0.03904  -0.03905   0.59673
   D12       -1.48380   0.00003   0.00000  -0.03796  -0.03797  -1.52177
   D13        2.71895   0.00000  -0.00001  -0.03494  -0.03496   2.68400
   D14        0.58923  -0.00004   0.00000  -0.03944  -0.03943   0.54980
   D15       -1.49121  -0.00007  -0.00001  -0.03641  -0.03642  -1.52763
   D16       -1.31172   0.00014  -0.00003   0.00149   0.00145  -1.31027
   D17        1.78485   0.00019  -0.00004   0.00149   0.00145   1.78630
   D18        2.87103   0.00006  -0.00003  -0.00159  -0.00162   2.86941
   D19       -0.31559   0.00011  -0.00004  -0.00159  -0.00162  -0.31721
   D20        0.76022   0.00009  -0.00003   0.00603   0.00601   0.76623
   D21       -2.42640   0.00014  -0.00004   0.00604   0.00601  -2.42039
   D22       -0.09355   0.00001  -0.00001  -0.00202  -0.00203  -0.09558
   D23        3.09148  -0.00002  -0.00001  -0.00173  -0.00173   3.08975
   D24        0.11532   0.00026   0.00001   0.00562   0.00564   0.12095
   D25       -3.07161   0.00030   0.00000   0.00540   0.00540  -3.06621
   D26       -1.66503  -0.00158   0.00048   0.01412   0.01394  -1.65109
   D27        1.67766   0.00148  -0.00008   0.00150   0.00208   1.67974
   D28        0.93050   0.00181   0.00011  -0.01179  -0.01178   0.91872
   D29       -1.10181  -0.00057   0.00010  -0.02381  -0.02373  -1.12554
   D30        3.08026  -0.00040   0.00011  -0.01380  -0.01373   3.06653
   D31       -1.15577   0.00224   0.00009  -0.01540  -0.01533  -1.17110
   D32        3.09511  -0.00014   0.00009  -0.02742  -0.02728   3.06783
   D33        0.99400   0.00003   0.00010  -0.01741  -0.01728   0.97671
   D34        3.04176   0.00230   0.00009  -0.01764  -0.01665   3.02511
   D35        1.00945  -0.00008   0.00008  -0.02965  -0.02860   0.98085
   D36       -1.09167   0.00008   0.00009  -0.01965  -0.01860  -1.11027
   D37        0.32841   0.00451  -0.00006   0.00413   0.00354   0.33195
   D38       -1.70390   0.00213  -0.00006  -0.00789  -0.00841  -1.71231
   D39        2.47817   0.00230  -0.00005   0.00212   0.00159   2.47976
   D40        2.68322  -0.00032   0.00034   0.02768   0.02714   2.71036
   D41        0.76320   0.00130   0.00031   0.03579   0.03566   0.79886
   D42       -1.02829   0.00206   0.00105   0.19977   0.19970  -0.82859
   D43        0.51623   0.00054  -0.00019  -0.04414  -0.04429   0.47194
   D44        2.59158   0.00011  -0.00019  -0.03650  -0.03679   2.55479
   D45       -1.61417   0.00139  -0.00019  -0.04412  -0.04426  -1.65842
   D46        2.61713  -0.00034  -0.00021  -0.05076  -0.05092   2.56621
   D47       -1.59069  -0.00077  -0.00021  -0.04312  -0.04343  -1.63413
   D48        0.48674   0.00051  -0.00021  -0.05074  -0.05089   0.43585
   D49       -0.04993   0.00143   0.00021   0.00566   0.00647  -0.04345
   D50        3.06334   0.00120   0.00021   0.00593   0.00678   3.07012
   D51       -2.48405  -0.00019   0.00024   0.16704   0.16700  -2.31705
   D52       -0.68213   0.00047   0.00033   0.19532   0.19556  -0.48657
   D53        1.73127  -0.00044   0.00009   0.03512   0.03560   1.76687
   D54       -1.38191  -0.00020   0.00010   0.03485   0.03530  -1.34661
   D55       -0.34811   0.00080   0.00007   0.02767   0.02791  -0.32020
   D56        2.82190   0.00104   0.00007   0.02740   0.02761   2.84951
   D57       -2.44907   0.00027   0.00007   0.03111   0.03139  -2.41768
   D58        0.72094   0.00051   0.00007   0.03084   0.03108   0.75203
   D59        3.12087   0.00013  -0.00001   0.00174   0.00172   3.12260
   D60       -0.04902  -0.00001  -0.00001   0.00233   0.00233  -0.04668
   D61        1.74453  -0.00016  -0.00032  -0.14907  -0.14982   1.59471
   D62        2.02211  -0.00087  -0.00026  -0.15033  -0.15040   1.87171
   D63       -0.04003  -0.00061  -0.00045  -0.17604  -0.17715  -0.21718
   D64        0.23755  -0.00132  -0.00039  -0.17731  -0.17774   0.05982
         Item               Value     Threshold  Converged?
 Maximum Force            0.004508     0.000450     NO 
 RMS     Force            0.001080     0.000300     NO 
 Maximum Displacement     0.403670     0.001800     NO 
 RMS     Displacement     0.104607     0.001200     NO 
 Predicted change in Energy=-8.298680D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 02:23:28 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.088790   -1.017185   -1.394524
      2          6           0       -3.037794    0.237786   -0.521641
      3          1           0       -2.090622   -1.418997   -1.539920
      4          1           0       -3.517771   -0.773441   -2.361696
      5          1           0       -3.706422   -1.789774   -0.948385
      6          7           0       -2.148151    1.237841   -1.108259
      7          1           0       -2.414472    2.173367   -0.831532
      8          1           0       -2.192154    1.198263   -2.114672
      9          6           0       -2.499850   -0.131233    0.852569
     10          1           0       -4.045878    0.633800   -0.397877
     11          8           0       -3.293433   -0.767687    1.678285
     12          1           0       -4.188638   -0.869693    1.352816
     13          8           0       -1.361080    0.102107    1.183306
     14          1           0        2.492107    0.306419    1.540527
     15          6           0        3.255621    0.285132    0.767323
     16          7           0        1.798991    1.698092   -0.620971
     17          1           0        3.970564    1.077375    0.963291
     18          1           0        2.104446    2.382709    0.057457
     19          8           0        0.498143   -0.556707   -0.826513
     20          6           0        2.628893    0.491307   -0.612722
     21          1           0        3.780946   -0.661846    0.835762
     22          6           0        1.703786   -0.667839   -0.942034
     23          1           0        1.808992    2.160583   -1.519182
     24          8           0        2.207195   -1.807758   -1.323911
     25          1           0        3.412769    0.543584   -1.367094
     26          1           0        3.162661   -1.807520   -1.405928
     27         29           0       -0.157166    1.238272   -0.096430
     28         17           0       -0.481780    3.178133    0.882402
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529534   0.000000
     3  H    1.085787   2.163089   0.000000
     4  H    1.085752   2.153778   1.768845   0.000000
     5  H    1.085082   2.177194   1.760170   1.750991   0.000000
     6  N    2.460059   1.461402   2.692291   2.737192   3.408845
     7  H    3.309273   2.056949   3.675836   3.498907   4.170045
     8  H    2.496152   2.043372   2.681548   2.388702   3.547055
     9  C    2.486199   1.521188   2.747691   3.432214   2.729471
    10  H    2.152922   1.090127   3.056348   2.473016   2.508386
    11  O    3.089706   2.432283   3.496827   4.046209   2.848617
    12  H    2.962988   2.462629   3.615429   3.775835   2.524799
    13  O    3.298940   2.395125   3.203428   4.240866   3.691064
    14  H    6.443048   5.902292   5.785120   7.246522   7.000748
    15  C    6.827969   6.424231   6.067103   7.535926   7.464512
    16  N    5.644600   5.053400   5.068510   6.116090   6.525487
    17  H    7.731814   7.212975   7.016831   8.399775   8.414937
    18  H    6.374733   5.601667   5.882446   6.886429   7.224093
    19  O    3.660705   3.636896   2.820318   4.304802   4.383340
    20  C    5.964785   5.673087   5.175208   6.514598   6.741826
    21  H    7.231439   7.010499   6.379063   7.969156   7.779208
    22  C    4.826549   4.845561   3.913980   5.412139   5.525317
    23  H    5.839693   5.308820   5.293469   6.139441   6.808151
    24  O    5.355133   5.686633   4.320766   5.909487   5.925555
    25  H    6.686331   6.512915   5.845417   7.124337   7.503516
    26  H    6.301221   6.588693   5.269334   6.827223   6.884327
    27  Cu   3.920019   3.078927   3.589289   4.524609   4.742585
    28  Cl   5.438896   4.141279   5.439634   5.946121   6.199210
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011292   0.000000
     8  H    1.008152   1.626869   0.000000
     9  C    2.417209   2.855638   3.266000   0.000000
    10  H    2.114444   2.284690   2.588879   2.130514   0.000000
    11  O    3.619204   3.965041   4.411836   1.310211   2.615490
    12  H    3.829122   4.144787   4.503983   1.909862   2.312098
    13  O    2.675937   3.075601   3.573360   1.208567   3.160851
    14  H    5.423616   5.760788   6.008175   5.058109   6.827139
    15  C    5.798812   6.186415   6.230406   5.771142   7.402104
    16  N    4.003650   4.245408   4.290712   4.898754   5.945164
    17  H    6.461868   6.722445   6.889671   6.583256   8.143272
    18  H    4.555677   4.610286   4.958006   5.305813   6.410342
    19  O    3.209775   3.992074   3.460776   3.462413   4.716901
    20  C    4.860352   5.320971   5.098837   5.370162   6.679748
    21  H    6.522439   7.014378   6.916862   6.303192   8.028682
    22  C    4.300775   5.004469   4.476133   4.602076   5.920220
    23  H    4.084029   4.279097   4.158105   5.426209   6.153689
    24  O    5.318949   6.119771   5.386625   5.450144   6.776405
    25  H    5.610064   6.074516   5.692331   6.351484   7.521897
    26  H    6.129238   6.876176   6.181512   6.322561   7.677189
    27  Cu   2.233342   2.551510   2.866370   2.874772   3.946940
    28  Cl   3.241027   2.771719   3.978407   3.876262   4.562405
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957981   0.000000
    13  O    2.176128   2.994698   0.000000
    14  H    5.886013   6.786076   3.875100   0.000000
    15  C    6.695401   7.556019   4.639016   1.086854   0.000000
    16  N    6.107326   6.807427   3.973491   2.662562   2.458778
    17  H    7.528686   8.397344   5.424572   1.764486   1.084987
    18  H    6.456715   7.201318   4.298668   2.580845   2.495786
    19  O    4.549129   5.178161   2.816046   3.213060   3.294342
    20  C    6.473618   7.224569   4.392844   2.165497   1.529647
    21  H    7.125158   7.989043   5.210071   1.759357   1.085088
    22  C    5.643424   6.326748   3.808319   2.780960   2.497648
    23  H    6.695767   7.307702   4.646517   3.642305   3.292135
    24  O    6.352309   6.996536   4.760915   3.571544   3.138893
    25  H    7.481103   8.196136   5.430384   3.059105   2.155743
    26  H    7.230129   7.907704   5.551130   3.687815   3.018419
    27  Cu   4.124276   4.774578   2.092368   3.250635   3.647145
    28  Cl   4.910022   5.508810   3.213355   4.186153   4.727671
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.758787   0.000000
    18  H    1.011073   2.450883   0.000000
    19  O    2.611239   4.234540   3.464358   0.000000
    20  C    1.464628   2.151133   2.074027   2.384143   0.000000
    21  H    3.408742   1.754169   3.561702   3.681169   2.180617
    22  C    2.389513   3.437196   3.235020   1.216253   1.519174
    23  H    1.010336   3.465314   1.619390   3.095445   2.068910
    24  O    3.598852   4.082250   4.413474   2.175636   2.443219
    25  H    2.119874   2.454946   2.668977   3.161948   1.089160
    26  H    3.842534   3.819494   4.562821   2.999985   2.489717
    27  Cu   2.076808   4.264628   2.539351   2.045581   2.930298
    28  Cl   3.106858   4.923727   2.828744   4.222519   4.373868
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.734078   0.000000
    23  H    4.171386   2.888622   0.000000
    24  O    2.907576   1.303329   3.993047   0.000000
    25  H    2.537949   2.137485   2.282524   2.642742   0.000000
    26  H    2.592300   1.908504   4.194173   0.958980   2.364689
    27  Cu   4.470812   2.794897   2.596278   4.046630   3.852482
    28  Cl   5.737459   4.785056   3.471404   6.079269   5.212349
                   26         27         28
    26  H    0.000000
    27  Cu   4.691790   0.000000
    28  Cl   6.585980   2.196940   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.46D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.713853    1.986950    0.962778
      2          6           0       -2.717982    0.509166    0.568300
      3          1           0       -1.717171    2.404788    0.858042
      4          1           0       -3.036116    2.091584    1.994309
      5          1           0       -3.393844    2.566987    0.347496
      6          7           0       -1.747191   -0.239389    1.363867
      7          1           0       -2.015095   -1.210646    1.451043
      8          1           0       -1.690176    0.141315    2.295631
      9          6           0       -2.331881    0.382508   -0.897611
     10          1           0       -3.722491    0.104246    0.692315
     11          8           0       -3.221633    0.706840   -1.803042
     12          1           0       -4.081713    0.922158   -1.440236
     13          8           0       -1.226603    0.039625   -1.246072
     14          1           0        2.574736   -0.310700   -1.912026
     15          6           0        3.411726   -0.034337   -1.276161
     16          7           0        2.141254   -0.875539    0.653572
     17          1           0        4.124048   -0.852663   -1.264477
     18          1           0        2.394648   -1.753282    0.220411
     19          8           0        0.808198    1.326478    0.214650
     20          6           0        2.933575    0.248232    0.149092
     21          1           0        3.901981    0.827567   -1.716826
     22          6           0        2.015947    1.458912    0.159197
     23          1           0        2.254420   -1.004205    1.649271
     24          8           0        2.524825    2.655911    0.076103
     25          1           0        3.790871    0.448828    0.790243
     26          1           0        3.483350    2.674599    0.053270
     27         29           0        0.130495   -0.603575    0.210836
     28         17           0       -0.239632   -2.757754   -0.010674
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6807801      0.3981810      0.3072077
 Leave Link  202 at Sat Jul 24 02:23:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1586.8788312674 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 02:23:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.71D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 02:23:29 2021, MaxMem=  4294967296 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 02:23:29 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999860   -0.016538    0.000993   -0.002191 Ang=  -1.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04375426225    
 Leave Link  401 at Sat Jul 24 02:23:32 2021, MaxMem=  4294967296 cpu:        44.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.45054101491    
 DIIS: error= 1.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45054101491     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 1.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-01 BMatP= 3.21D-01
 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.48D-02 MaxDP=9.06D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.03D-02    CP:  1.21D+00
 E= -2745.68132252875     Delta-E=        1.769218486163 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.44D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.45054101491     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 5.44D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+01 BMatP= 3.21D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.979D+00 0.211D-01
 Coeff:      0.979D+00 0.211D-01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.400 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=2.20D+01 DE= 1.77D+00 OVMax= 2.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.95D-03    CP:  1.06D+00 -1.04D-01
 E= -2747.47688445131     Delta-E=       -1.795561922562 Rises=F Damp=F
 DIIS: error= 2.50D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.47688445131     IErMin= 3 ErrMin= 2.50D-03
 ErrMax= 2.50D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-02 BMatP= 3.21D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.318D-01 0.971D+00
 Coeff:     -0.260D-02 0.318D-01 0.971D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=3.17D-03 MaxDP=5.70D-01 DE=-1.80D+00 OVMax= 1.62D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-03    CP:  1.05D+00 -7.84D-02  9.01D-01
 E= -2747.48008925180     Delta-E=       -0.003204800487 Rises=F Damp=F
 DIIS: error= 5.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48008925180     IErMin= 4 ErrMin= 5.64D-04
 ErrMax= 5.64D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-03 BMatP= 2.39D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.925D-02 0.407D-02 0.240D+00 0.765D+00
 Coeff:     -0.925D-02 0.407D-02 0.240D+00 0.765D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=5.19D-04 MaxDP=4.55D-02 DE=-3.20D-03 OVMax= 7.93D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.27D-04    CP:  1.05D+00 -8.31D-02  9.08D-01  1.02D+00
 E= -2747.48039231835     Delta-E=       -0.000303066548 Rises=F Damp=F
 DIIS: error= 4.18D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48039231835     IErMin= 5 ErrMin= 4.18D-04
 ErrMax= 4.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-04 BMatP= 1.90D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.405D-02-0.138D-02 0.481D-01 0.408D+00 0.549D+00
 Coeff:     -0.405D-02-0.138D-02 0.481D-01 0.408D+00 0.549D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=4.37D-04 MaxDP=8.79D-02 DE=-3.03D-04 OVMax= 4.53D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  1.05D+00 -8.43D-02  9.18D-01  1.00D+00  8.91D-01
 E= -2747.48059804136     Delta-E=       -0.000205723014 Rises=F Damp=F
 DIIS: error= 2.75D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48059804136     IErMin= 6 ErrMin= 2.75D-04
 ErrMax= 2.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.51D-05 BMatP= 8.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02-0.940D-03-0.570D-03 0.322D-01 0.150D+00 0.821D+00
 Coeff:     -0.109D-02-0.940D-03-0.570D-03 0.322D-01 0.150D+00 0.821D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.06D-04 MaxDP=6.47D-02 DE=-2.06D-04 OVMax= 5.14D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  1.05D+00 -8.51D-02  9.23D-01  1.00D+00  9.57D-01
                    CP:  1.38D+00
 E= -2747.48068102409     Delta-E=       -0.000082982730 Rises=F Damp=F
 DIIS: error= 2.54D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48068102409     IErMin= 7 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-05 BMatP= 8.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-03 0.692D-04-0.820D-02-0.106D+00-0.106D+00 0.270D+00
 Coeff-Com:  0.950D+00
 Coeff:      0.471D-03 0.692D-04-0.820D-02-0.106D+00-0.106D+00 0.270D+00
 Coeff:      0.950D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=6.93D-02 DE=-8.30D-05 OVMax= 6.76D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.93D-05    CP:  1.05D+00 -8.64D-02  9.30D-01  9.82D-01  1.08D+00
                    CP:  1.96D+00  1.91D+00
 E= -2747.48076774100     Delta-E=       -0.000086716906 Rises=F Damp=F
 DIIS: error= 2.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48076774100     IErMin= 8 ErrMin= 2.18D-04
 ErrMax= 2.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.27D-05 BMatP= 4.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-03 0.354D-03-0.384D-02 0.124D-01-0.260D-01-0.452D+00
 Coeff-Com: -0.164D+00 0.163D+01
 Coeff:      0.605D-03 0.354D-03-0.384D-02 0.124D-01-0.260D-01-0.452D+00
 Coeff:     -0.164D+00 0.163D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.86D-04 MaxDP=7.68D-02 DE=-8.67D-05 OVMax= 1.23D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.34D-05    CP:  1.06D+00 -8.64D-02  9.30D-01  9.78D-01  1.30D+00
                    CP:  2.79D+00  3.00D+00  2.40D+00
 E= -2747.48088498735     Delta-E=       -0.000117246356 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48088498735     IErMin= 9 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-05 BMatP= 3.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04 0.133D-03 0.750D-02 0.113D+00 0.975D-01-0.504D+00
 Coeff-Com: -0.115D+01 0.693D+00 0.174D+01
 Coeff:     -0.206D-04 0.133D-03 0.750D-02 0.113D+00 0.975D-01-0.504D+00
 Coeff:     -0.115D+01 0.693D+00 0.174D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.11D-04 MaxDP=1.42D-01 DE=-1.17D-04 OVMax= 2.42D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  1.06D+00 -8.69D-02  9.34D-01  9.60D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48102892964     Delta-E=       -0.000143942284 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48102892964     IErMin=10 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-06 BMatP= 2.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-03-0.144D-03 0.779D-02 0.482D-01 0.637D-01 0.336D-02
 Coeff-Com: -0.485D+00-0.628D+00 0.914D+00 0.108D+01
 Coeff:     -0.364D-03-0.144D-03 0.779D-02 0.482D-01 0.637D-01 0.336D-02
 Coeff:     -0.485D+00-0.628D+00 0.914D+00 0.108D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.86D-04 MaxDP=9.58D-02 DE=-1.44D-04 OVMax= 1.60D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  1.06D+00 -8.70D-02  9.34D-01  9.53D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2747.48107939633     Delta-E=       -0.000050466691 Rises=F Damp=F
 DIIS: error= 4.31D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48107939633     IErMin=11 ErrMin= 4.31D-05
 ErrMax= 4.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-06 BMatP= 9.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03-0.889D-04 0.103D-03-0.677D-02 0.115D-01 0.150D+00
 Coeff-Com:  0.137D+00-0.498D+00-0.123D+00 0.432D+00 0.897D+00
 Coeff:     -0.202D-03-0.889D-04 0.103D-03-0.677D-02 0.115D-01 0.150D+00
 Coeff:      0.137D+00-0.498D+00-0.123D+00 0.432D+00 0.897D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.98D-02 DE=-5.05D-05 OVMax= 5.77D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.74D-05    CP:  1.06D+00 -8.67D-02  9.31D-01  9.64D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.44D+00
 E= -2747.48108775998     Delta-E=       -0.000008363648 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48108775998     IErMin=12 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04 0.185D-04-0.652D-02-0.653D-02 0.331D-02 0.437D-01
 Coeff-Com:  0.199D+00 0.149D-01-0.345D+00-0.235D+00 0.324D+00 0.101D+01
 Coeff:      0.230D-04 0.185D-04-0.652D-02-0.653D-02 0.331D-02 0.437D-01
 Coeff:      0.199D+00 0.149D-01-0.345D+00-0.235D+00 0.324D+00 0.101D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=1.97D-02 DE=-8.36D-06 OVMax= 2.99D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  1.06D+00 -8.62D-02  9.27D-01  9.86D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.76D+00  2.06D+00
 E= -2747.48109011881     Delta-E=       -0.000002358830 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48109011881     IErMin=13 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.55D-07 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-04 0.242D-04-0.339D-02 0.557D-03 0.342D-02-0.361D-04
 Coeff-Com:  0.362D-01 0.861D-02-0.535D-01-0.685D-01-0.527D-01 0.249D+00
 Coeff-Com:  0.881D+00
 Coeff:      0.595D-04 0.242D-04-0.339D-02 0.557D-03 0.342D-02-0.361D-04
 Coeff:      0.362D-01 0.861D-02-0.535D-01-0.685D-01-0.527D-01 0.249D+00
 Coeff:      0.881D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=5.16D-05 MaxDP=1.01D-02 DE=-2.36D-06 OVMax= 1.06D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.56D-06    CP:  1.06D+00 -8.60D-02  9.26D-01  9.97D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.86D+00  2.47D+00  1.60D+00
 E= -2747.48109056937     Delta-E=       -0.000000450569 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48109056937     IErMin=14 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-07 BMatP= 4.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04 0.222D-05 0.334D-03 0.909D-03 0.493D-03-0.231D-02
 Coeff-Com: -0.231D-01-0.237D-01 0.516D-01 0.533D-01-0.495D-01-0.193D+00
 Coeff-Com:  0.133D+00 0.105D+01
 Coeff:      0.129D-04 0.222D-05 0.334D-03 0.909D-03 0.493D-03-0.231D-02
 Coeff:     -0.231D-01-0.237D-01 0.516D-01 0.533D-01-0.495D-01-0.193D+00
 Coeff:      0.133D+00 0.105D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.95D-05 MaxDP=5.72D-03 DE=-4.51D-07 OVMax= 3.87D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.80D-06    CP:  1.06D+00 -8.60D-02  9.26D-01  1.00D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.90D+00  2.76D+00  2.14D+00  1.73D+00
 E= -2747.48109077937     Delta-E=       -0.000000209999 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48109077937     IErMin=15 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.24D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04-0.608D-05 0.154D-02 0.107D-03-0.142D-02-0.422D-02
 Coeff-Com: -0.212D-01 0.671D-02 0.315D-01 0.293D-01-0.107D-02-0.175D+00
 Coeff-Com: -0.343D+00 0.349D+00 0.113D+01
 Coeff:     -0.180D-04-0.608D-05 0.154D-02 0.107D-03-0.142D-02-0.422D-02
 Coeff:     -0.212D-01 0.671D-02 0.315D-01 0.293D-01-0.107D-02-0.175D+00
 Coeff:     -0.343D+00 0.349D+00 0.113D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=4.87D-03 DE=-2.10D-07 OVMax= 4.96D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.06D+00 -8.60D-02  9.26D-01  1.01D+00  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.95D+00  3.00D+00  2.66D+00  2.36D+00  1.43D+00
 E= -2747.48109097477     Delta-E=       -0.000000195392 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48109097477     IErMin=16 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.49D-08 BMatP= 7.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-05 0.296D-05-0.490D-03-0.129D-02-0.107D-02 0.451D-03
 Coeff-Com:  0.259D-01 0.326D-01-0.581D-01-0.627D-01 0.341D-01 0.211D+00
 Coeff-Com: -0.276D-01-0.842D+00-0.183D+00 0.187D+01
 Coeff:     -0.364D-05 0.296D-05-0.490D-03-0.129D-02-0.107D-02 0.451D-03
 Coeff:      0.259D-01 0.326D-01-0.581D-01-0.627D-01 0.341D-01 0.211D+00
 Coeff:     -0.276D-01-0.842D+00-0.183D+00 0.187D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=4.38D-03 DE=-1.95D-07 OVMax= 7.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.40D-06    CP:  1.06D+00 -8.59D-02  9.25D-01  1.01D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  2.91D+00  1.57D+00
                    CP:  2.80D+00
 E= -2747.48109118380     Delta-E=       -0.000000209036 Rises=F Damp=F
 DIIS: error= 7.07D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48109118380     IErMin=17 ErrMin= 7.07D-06
 ErrMax= 7.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-08 BMatP= 4.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.223D-05-0.134D-02-0.541D-03 0.104D-02 0.682D-02
 Coeff-Com:  0.237D-01-0.599D-02-0.433D-01-0.325D-01 0.238D-01 0.232D+00
 Coeff-Com:  0.254D+00-0.578D+00-0.100D+01 0.519D+00 0.160D+01
 Coeff:      0.594D-05 0.223D-05-0.134D-02-0.541D-03 0.104D-02 0.682D-02
 Coeff:      0.237D-01-0.599D-02-0.433D-01-0.325D-01 0.238D-01 0.232D+00
 Coeff:      0.254D+00-0.578D+00-0.100D+01 0.519D+00 0.160D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=3.72D-03 DE=-2.09D-07 OVMax= 8.82D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.32D-06    CP:  1.06D+00 -8.59D-02  9.26D-01  1.01D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  3.00D+00  1.50D+00
 E= -2747.48109132589     Delta-E=       -0.000000142085 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48109132589     IErMin=18 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-09 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-05 0.909D-06 0.126D-03 0.996D-05-0.133D-03 0.329D-03
 Coeff-Com: -0.714D-02-0.907D-02 0.153D-01 0.154D-01-0.121D-01-0.383D-01
 Coeff-Com:  0.491D-01 0.269D+00-0.678D-01-0.787D+00 0.298D+00 0.127D+01
 Coeff:      0.275D-05 0.909D-06 0.126D-03 0.996D-05-0.133D-03 0.329D-03
 Coeff:     -0.714D-02-0.907D-02 0.153D-01 0.154D-01-0.121D-01-0.383D-01
 Coeff:      0.491D-01 0.269D+00-0.678D-01-0.787D+00 0.298D+00 0.127D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.15D-03 DE=-1.42D-07 OVMax= 4.73D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  1.06D+00 -8.58D-02  9.26D-01  1.01D+00  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  3.00D+00  1.52D+00  1.41D+00
 E= -2747.48109135268     Delta-E=       -0.000000026792 Rises=F Damp=F
 DIIS: error= 7.13D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48109135268     IErMin=19 ErrMin= 7.13D-07
 ErrMax= 7.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-10 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-06-0.262D-06 0.331D-03 0.254D-03-0.238D-03-0.255D-02
 Coeff-Com: -0.861D-02 0.357D-02 0.140D-01 0.702D-02-0.138D-01-0.552D-01
 Coeff-Com: -0.303D-01 0.185D+00 0.165D+00-0.318D+00-0.181D+00 0.331D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.209D-06-0.262D-06 0.331D-03 0.254D-03-0.238D-03-0.255D-02
 Coeff:     -0.861D-02 0.357D-02 0.140D-01 0.702D-02-0.138D-01-0.552D-01
 Coeff:     -0.303D-01 0.185D+00 0.165D+00-0.318D+00-0.181D+00 0.331D+00
 Coeff:      0.904D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=4.15D-04 DE=-2.68D-08 OVMax= 8.76D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.16D-07    CP:  1.06D+00 -8.58D-02  9.26D-01  1.00D+00  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  2.97D+00  1.23D+00
                    CP:  3.00D+00  1.58D+00  1.42D+00  1.40D+00
 E= -2747.48109135383     Delta-E=       -0.000000001150 Rises=F Damp=F
 DIIS: error= 3.62D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135383     IErMin=20 ErrMin= 3.62D-07
 ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.12D-11 BMatP= 8.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-06-0.500D-07 0.250D-04 0.611D-04 0.222D-04-0.368D-03
 Coeff-Com: -0.492D-03 0.810D-03 0.701D-03-0.201D-03-0.998D-03-0.240D-02
 Coeff-Com: -0.378D-02-0.681D-02 0.120D-01 0.431D-01-0.292D-01-0.990D-01
 Coeff-Com:  0.435D-01 0.104D+01
 Coeff:     -0.182D-06-0.500D-07 0.250D-04 0.611D-04 0.222D-04-0.368D-03
 Coeff:     -0.492D-03 0.810D-03 0.701D-03-0.201D-03-0.998D-03-0.240D-02
 Coeff:     -0.378D-02-0.681D-02 0.120D-01 0.431D-01-0.292D-01-0.990D-01
 Coeff:      0.435D-01 0.104D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=3.08D-04 DE=-1.15D-09 OVMax= 1.30D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48109135391     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135391     IErMin=20 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-11 BMatP= 8.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-07-0.457D-04-0.243D-04 0.387D-04 0.337D-03 0.124D-02
 Coeff-Com: -0.476D-03-0.201D-02-0.106D-02 0.193D-02 0.850D-02 0.376D-02
 Coeff-Com: -0.333D-01-0.238D-01 0.666D-01 0.217D-01-0.871D-01-0.136D+00
 Coeff-Com:  0.364D+00 0.815D+00
 Coeff:     -0.775D-07-0.457D-04-0.243D-04 0.387D-04 0.337D-03 0.124D-02
 Coeff:     -0.476D-03-0.201D-02-0.106D-02 0.193D-02 0.850D-02 0.376D-02
 Coeff:     -0.333D-01-0.238D-01 0.666D-01 0.217D-01-0.871D-01-0.136D+00
 Coeff:      0.364D+00 0.815D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=5.38D-05 DE=-8.00D-11 OVMax= 4.01D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.00D+00
 E= -2747.48109135402     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135402     IErMin=20 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-11 BMatP= 4.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04-0.415D-04-0.136D-04 0.265D-03 0.576D-03-0.361D-03
 Coeff-Com: -0.923D-03-0.353D-03 0.930D-03 0.348D-02 0.185D-02-0.537D-02
 Coeff-Com: -0.820D-02-0.258D-02 0.130D-01 0.230D-01-0.350D-01-0.368D+00
 Coeff-Com:  0.104D+00 0.127D+01
 Coeff:     -0.227D-04-0.415D-04-0.136D-04 0.265D-03 0.576D-03-0.361D-03
 Coeff:     -0.923D-03-0.353D-03 0.930D-03 0.348D-02 0.185D-02-0.537D-02
 Coeff:     -0.820D-02-0.258D-02 0.130D-01 0.230D-01-0.350D-01-0.368D+00
 Coeff:      0.104D+00 0.127D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=5.18D-05 DE=-1.07D-10 OVMax= 5.85D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.18D-08    CP:  1.00D+00  1.73D+00
 E= -2747.48109135402     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48109135402     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-11 BMatP= 2.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05-0.107D-04-0.100D-03-0.266D-03 0.298D-03 0.415D-03
 Coeff-Com: -0.524D-04-0.842D-03-0.192D-02 0.139D-02 0.137D-01 0.287D-02
 Coeff-Com: -0.367D-01 0.661D-03 0.604D-01 0.671D-01-0.331D+00-0.698D+00
 Coeff-Com:  0.885D-02 0.191D+01
 Coeff:     -0.275D-05-0.107D-04-0.100D-03-0.266D-03 0.298D-03 0.415D-03
 Coeff:     -0.524D-04-0.842D-03-0.192D-02 0.139D-02 0.137D-01 0.287D-02
 Coeff:     -0.367D-01 0.661D-03 0.604D-01 0.671D-01-0.331D+00-0.698D+00
 Coeff:      0.885D-02 0.191D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=1.16D-04 DE= 0.00D+00 OVMax= 1.09D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  1.00D+00  2.39D+00  2.53D+00
 E= -2747.48109135415     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135415     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-12 BMatP= 1.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-06-0.618D-04 0.660D-04 0.196D-03-0.994D-04-0.255D-03
 Coeff-Com: -0.111D-03 0.273D-03 0.283D-03-0.395D-02-0.143D-02 0.129D-01
 Coeff-Com: -0.823D-03-0.264D-01 0.186D-03 0.250D+00-0.633D-02-0.834D+00
 Coeff-Com: -0.492D-01 0.166D+01
 Coeff:      0.548D-06-0.618D-04 0.660D-04 0.196D-03-0.994D-04-0.255D-03
 Coeff:     -0.111D-03 0.273D-03 0.283D-03-0.395D-02-0.143D-02 0.129D-01
 Coeff:     -0.823D-03-0.264D-01 0.186D-03 0.250D+00-0.633D-02-0.834D+00
 Coeff:     -0.492D-01 0.166D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=3.69D-05 DE=-1.38D-10 OVMax= 9.36D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.00D+00  2.62D+00  3.00D+00  1.50D+00
 E= -2747.48109135414     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.77D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48109135415     IErMin=20 ErrMin= 4.77D-08
 ErrMax= 4.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-12 BMatP= 5.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-05 0.628D-04-0.664D-04-0.779D-04 0.302D-04 0.172D-03
 Coeff-Com:  0.443D-03-0.196D-03-0.409D-02-0.141D-02 0.116D-01 0.241D-03
 Coeff-Com: -0.210D-01-0.167D-01 0.159D+00 0.180D+00-0.261D+00-0.524D+00
 Coeff-Com:  0.538D+00 0.939D+00
 Coeff:      0.638D-05 0.628D-04-0.664D-04-0.779D-04 0.302D-04 0.172D-03
 Coeff:      0.443D-03-0.196D-03-0.409D-02-0.141D-02 0.116D-01 0.241D-03
 Coeff:     -0.210D-01-0.167D-01 0.159D+00 0.180D+00-0.261D+00-0.524D+00
 Coeff:      0.538D+00 0.939D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=8.70D-08 MaxDP=1.37D-05 DE= 1.46D-11 OVMax= 2.90D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  2.65D+00  3.00D+00  1.71D+00  1.40D+00
 E= -2747.48109135416     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135416     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-13 BMatP= 1.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.870D-05-0.238D-05 0.301D-04 0.477D-04 0.705D-04
 Coeff-Com: -0.116D-03-0.704D-04 0.244D-03 0.298D-04-0.391D-03 0.621D-03
 Coeff-Com: -0.315D-02-0.165D-01 0.363D-01 0.112D+00-0.895D-01-0.239D+00
 Coeff-Com:  0.190D+00 0.101D+01
 Coeff:     -0.102D-04-0.870D-05-0.238D-05 0.301D-04 0.477D-04 0.705D-04
 Coeff:     -0.116D-03-0.704D-04 0.244D-03 0.298D-04-0.391D-03 0.621D-03
 Coeff:     -0.315D-02-0.165D-01 0.363D-01 0.112D+00-0.895D-01-0.239D+00
 Coeff:      0.190D+00 0.101D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=1.08D-05 DE=-1.91D-11 OVMax= 9.11D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  2.73D+00  3.00D+00  1.76D+00  1.45D+00
                    CP:  1.37D+00
 E= -2747.48109135414     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48109135416     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-13 BMatP= 4.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04-0.839D-05-0.168D-04-0.364D-04-0.523D-04 0.586D-04
 Coeff-Com:  0.111D-02 0.326D-03-0.351D-02 0.106D-03 0.699D-02 0.309D-02
 Coeff-Com: -0.607D-01-0.392D-01 0.142D+00 0.132D+00-0.291D+00-0.240D+00
 Coeff-Com:  0.341D+00 0.101D+01
 Coeff:      0.185D-04-0.839D-05-0.168D-04-0.364D-04-0.523D-04 0.586D-04
 Coeff:      0.111D-02 0.326D-03-0.351D-02 0.106D-03 0.699D-02 0.309D-02
 Coeff:     -0.607D-01-0.392D-01 0.142D+00 0.132D+00-0.291D+00-0.240D+00
 Coeff:      0.341D+00 0.101D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=3.20D-06 DE= 2.09D-11 OVMax= 6.07D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.36D-09    CP:  1.00D+00  2.77D+00  3.00D+00  1.79D+00  1.46D+00
                    CP:  1.38D+00  1.36D+00
 E= -2747.48109135417     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48109135417     IErMin=20 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-14 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-05-0.763D-05-0.209D-04-0.379D-04 0.534D-04 0.258D-03
 Coeff-Com: -0.791D-05-0.736D-03 0.865D-04 0.126D-02 0.229D-02-0.663D-02
 Coeff-Com: -0.263D-01-0.166D-01 0.717D-01 0.307D-01-0.139D+00-0.268D+00
 Coeff-Com:  0.253D+00 0.110D+01
 Coeff:      0.879D-05-0.763D-05-0.209D-04-0.379D-04 0.534D-04 0.258D-03
 Coeff:     -0.791D-05-0.736D-03 0.865D-04 0.126D-02 0.229D-02-0.663D-02
 Coeff:     -0.263D-01-0.166D-01 0.717D-01 0.307D-01-0.139D+00-0.268D+00
 Coeff:      0.253D+00 0.110D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=2.30D-06 DE=-3.46D-11 OVMax= 4.75D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.63D-09    CP:  1.00D+00  2.80D+00  3.00D+00  1.78D+00  1.46D+00
                    CP:  1.42D+00  1.76D+00  1.30D+00
 E= -2747.48109135413     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.02D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48109135417     IErMin=20 ErrMin= 1.02D-08
 ErrMax= 1.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-14 BMatP= 8.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-06 0.657D-05 0.533D-06-0.482D-04-0.350D-03-0.367D-04
 Coeff-Com:  0.111D-02-0.108D-03-0.216D-02-0.110D-03 0.204D-01 0.868D-02
 Coeff-Com: -0.569D-01-0.342D-01 0.120D+00 0.556D-01-0.224D+00-0.341D+00
 Coeff-Com:  0.380D+00 0.107D+01
 Coeff:      0.859D-06 0.657D-05 0.533D-06-0.482D-04-0.350D-03-0.367D-04
 Coeff:      0.111D-02-0.108D-03-0.216D-02-0.110D-03 0.204D-01 0.868D-02
 Coeff:     -0.569D-01-0.342D-01 0.120D+00 0.556D-01-0.224D+00-0.341D+00
 Coeff:      0.380D+00 0.107D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=5.43D-09 MaxDP=1.02D-06 DE= 4.18D-11 OVMax= 4.18D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.98D-09    CP:  1.00D+00  2.80D+00  3.00D+00  1.79D+00  1.46D+00
                    CP:  1.45D+00  1.86D+00  1.65D+00  1.31D+00
 E= -2747.48109135415     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 8.20D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48109135417     IErMin=20 ErrMin= 8.20D-09
 ErrMax= 8.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-14 BMatP= 4.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.820D-05 0.310D-04-0.347D-04-0.372D-03-0.482D-04 0.114D-02
 Coeff-Com: -0.117D-03-0.215D-02-0.123D-02 0.170D-01 0.156D-01-0.323D-01
 Coeff-Com: -0.445D-01 0.584D-01 0.797D-01-0.365D-02-0.248D+00-0.285D+00
 Coeff-Com:  0.435D+00 0.101D+01
 Coeff:      0.820D-05 0.310D-04-0.347D-04-0.372D-03-0.482D-04 0.114D-02
 Coeff:     -0.117D-03-0.215D-02-0.123D-02 0.170D-01 0.156D-01-0.323D-01
 Coeff:     -0.445D-01 0.584D-01 0.797D-01-0.365D-02-0.248D+00-0.285D+00
 Coeff:      0.435D+00 0.101D+01
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.81D-09 MaxDP=4.21D-07 DE=-2.18D-11 OVMax= 3.33D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48109135     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739262703978D+03 PE=-9.681955913160D+03 EE= 2.608333286561D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Jul 24 02:27:43 2021, MaxMem=  4294967296 cpu:      4014.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13792698D+03


 **** Warning!!: The largest beta MO coefficient is  0.13282386D+03

 Leave Link  801 at Sat Jul 24 02:27:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 02:27:46 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 02:27:46 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 02:32:09 2021, MaxMem=  4294967296 cpu:      4175.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 3.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+01 6.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.59D-01 2.15D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.44D-03 5.47D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.78D-05 7.84D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.15D-07 4.91D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.50D-09 5.04D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.48D-11 4.19D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-13 2.86D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-15 3.03D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-15 2.85D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 02:49:49 2021, MaxMem=  4294967296 cpu:     16952.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 02:49:51 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 02:49:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 02:53:37 2021, MaxMem=  4294967296 cpu:      3585.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.33831538D+00 2.20642039D+00 1.76143630D+00
 Polarizability= 1.41998690D+02-4.19623815D-01 1.25706005D+02
                -2.23501916D+00 1.36101003D+00 1.01298993D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020438    0.000037229   -0.000056573
      2        6          -0.000045125   -0.000303829    0.000186682
      3        1          -0.000016560   -0.000000847   -0.000004959
      4        1          -0.000013682   -0.000012469   -0.000010006
      5        1          -0.000002796    0.000011416    0.000006414
      6        7           0.000330143    0.000286427    0.000305367
      7        1          -0.000094619    0.000046575   -0.000049147
      8        1           0.000012175   -0.000057116   -0.000068306
      9        6           0.000482349    0.000080179    0.000092202
     10        1           0.000047722    0.000090415   -0.000027088
     11        8          -0.000150246   -0.000043531   -0.000008768
     12        1          -0.000010934   -0.000001952    0.000033397
     13        8          -0.000680502   -0.000984899    0.001038604
     14        1           0.000305282   -0.000337894    0.000002044
     15        6          -0.000232067   -0.000387674    0.000584697
     16        7           0.000642959   -0.000048341    0.000284993
     17        1           0.000014289   -0.000005092   -0.000022391
     18        1           0.000197260   -0.000013777    0.000034582
     19        8           0.000532719    0.000470684   -0.001613826
     20        6           0.000242522    0.000217954    0.000130733
     21        1           0.000129107    0.000058746   -0.000352637
     22        6          -0.000088749    0.000005003    0.000259174
     23        1          -0.000197090    0.000004274    0.000067676
     24        8          -0.000006674    0.000018563    0.000052020
     25        1          -0.000081498    0.000017361   -0.000085683
     26        1          -0.000003783   -0.000007547   -0.000003080
     27       29          -0.001224813   -0.000403054    0.000570615
     28       17          -0.000066953    0.001263198   -0.001346736
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001613826 RMS     0.000400066
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 02:53:37 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001440013 RMS     0.000297929
 Search for a local minimum.
 Step number  20 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29793D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.08D-03 DEPred=-8.30D-04 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 5.99D-01 DXNew= 2.5227D+00 1.7957D+00
 Trust test= 1.30D+00 RLast= 5.99D-01 DXMaxT set to 1.80D+00
 ITU=  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00672   0.00057   0.00135   0.00209   0.00262
     Eigenvalues ---    0.00295   0.00363   0.00381   0.00939   0.01218
     Eigenvalues ---    0.01320   0.02074   0.02141   0.03094   0.03242
     Eigenvalues ---    0.03502   0.04061   0.04197   0.04244   0.04455
     Eigenvalues ---    0.04546   0.04746   0.04879   0.04976   0.05355
     Eigenvalues ---    0.05601   0.05737   0.05836   0.05953   0.06810
     Eigenvalues ---    0.08813   0.08833   0.10463   0.11355   0.13165
     Eigenvalues ---    0.13715   0.14040   0.15864   0.16162   0.16211
     Eigenvalues ---    0.16498   0.16590   0.16909   0.17841   0.18566
     Eigenvalues ---    0.19438   0.20733   0.20942   0.22235   0.22600
     Eigenvalues ---    0.25786   0.27205   0.29211   0.30157   0.31278
     Eigenvalues ---    0.31735   0.33908   0.34614   0.34941   0.36129
     Eigenvalues ---    0.36295   0.36319   0.36713   0.36862   0.38008
     Eigenvalues ---    0.39873   0.43119   0.47169   0.47610   0.47823
     Eigenvalues ---    0.48270   0.51316   0.53296   0.56195   0.56515
     Eigenvalues ---    0.86781   0.89203   1.35284
 Eigenvalue     1 is  -6.72D-03 should be greater than     0.000000 Eigenvector:
                          D61       D62       D51       R13       R19
   1                   -0.50882  -0.50801   0.49270   0.38607   0.13071
                          R15       A20       A44       D63       D64
   1                    0.12040  -0.10776  -0.09763  -0.07297  -0.07215
 RFO step:  Lambda=-8.97898760D-03 EMin=-6.72325578D-03
 Quintic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.17847840 RMS(Int)=  0.11163947
 Iteration  2 RMS(Cart)=  0.12259451 RMS(Int)=  0.07154732
 Iteration  3 RMS(Cart)=  0.13106033 RMS(Int)=  0.04082452
 Iteration  4 RMS(Cart)=  0.14885253 RMS(Int)=  0.01303112
 Iteration  5 RMS(Cart)=  0.06370900 RMS(Int)=  0.00483857
 Iteration  6 RMS(Cart)=  0.00136993 RMS(Int)=  0.00478153
 Iteration  7 RMS(Cart)=  0.00000511 RMS(Int)=  0.00478153
 Iteration  8 RMS(Cart)=  0.00000006 RMS(Int)=  0.00478153
 ITry= 1 IFail=0 DXMaxC= 1.90D+00 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89040   0.00001  -0.00108  -0.00338  -0.00446   2.88594
    R2        2.05184  -0.00001  -0.00076  -0.00041  -0.00117   2.05067
    R3        2.05177   0.00001   0.00017   0.00064   0.00081   2.05258
    R4        2.05051   0.00000   0.00008  -0.00011  -0.00003   2.05048
    R5        2.76165   0.00026   0.00969   0.01933   0.02902   2.79067
    R6        2.87463  -0.00030   0.00383   0.00263   0.00647   2.88109
    R7        2.06004  -0.00001  -0.00179  -0.00256  -0.00435   2.05569
    R8        1.91107   0.00005   0.00039   0.00360   0.00400   1.91506
    R9        1.90513   0.00007   0.00123   0.00380   0.00503   1.91016
   R10        2.47594   0.00014   0.00726   0.01525   0.02252   2.49846
   R11        2.28386  -0.00062  -0.00832  -0.01883  -0.02715   2.25671
   R12        1.81032   0.00000  -0.00045  -0.00105  -0.00150   1.80882
   R13        3.95400   0.00144   0.21057   0.41849   0.62906   4.58306
   R14        2.05386  -0.00023   0.00056  -0.00146  -0.00065   2.05321
   R15        7.91068   0.00045   0.47947   0.08819   0.57258   8.48326
   R16        2.05033   0.00000  -0.00020  -0.00013  -0.00034   2.04999
   R17        2.89061  -0.00039  -0.00234  -0.00179  -0.00571   2.88490
   R18        2.05052  -0.00001   0.00026  -0.00045  -0.00019   2.05033
   R19        8.93400   0.00052   0.37332   0.12065   0.48758   9.42158
   R20        1.91065   0.00007  -0.00134  -0.00016  -0.00150   1.90915
   R21        2.76775  -0.00041   0.00247  -0.01471  -0.01224   2.75550
   R22        1.90926  -0.00006   0.00033  -0.00003   0.00030   1.90956
   R23        2.29838   0.00018  -0.00946   0.01177   0.00599   2.30437
   R24        3.86559   0.00007  -0.02592  -0.00550  -0.03028   3.83531
   R25        2.87082   0.00039   0.00390  -0.00313   0.00312   2.87394
   R26        2.05821   0.00000   0.00020   0.00047   0.00067   2.05889
   R27        2.46294  -0.00003   0.00066  -0.00141  -0.00075   2.46219
   R28        1.81221   0.00000   0.00004   0.00021   0.00024   1.81245
   R29        4.15161   0.00004  -0.01833  -0.00809  -0.02569   4.12592
    A1        1.92773   0.00002   0.00130   0.00072   0.00200   1.92973
    A2        1.91488   0.00002   0.00163   0.00576   0.00738   1.92226
    A3        1.94823  -0.00003  -0.00344  -0.00720  -0.01063   1.93760
    A4        1.90394  -0.00001   0.00092   0.00096   0.00185   1.90578
    A5        1.89108   0.00000   0.00016   0.00026   0.00042   1.89150
    A6        1.87675   0.00000  -0.00056  -0.00046  -0.00100   1.87574
    A7        1.93124   0.00019   0.00424   0.00227   0.00662   1.93786
    A8        1.90530   0.00018   0.00754   0.01164   0.01905   1.92435
    A9        1.90924  -0.00008   0.00071   0.00412   0.00443   1.91367
   A10        1.88951  -0.00035  -0.00575  -0.00973  -0.01555   1.87397
   A11        1.93898  -0.00002  -0.01331  -0.02206  -0.03527   1.90371
   A12        1.88871   0.00008   0.00699   0.01449   0.02098   1.90968
   A13        1.94216  -0.00005  -0.00514  -0.00751  -0.01275   1.92942
   A14        1.92546  -0.00005   0.00167  -0.00738  -0.00581   1.91965
   A15        1.87338   0.00002  -0.00306  -0.01023  -0.01350   1.85988
   A16        2.06346   0.00034  -0.00484  -0.01030  -0.01514   2.04832
   A17        2.13364  -0.00085  -0.00909  -0.01569  -0.02478   2.10887
   A18        2.08522   0.00052   0.01391   0.02594   0.03984   2.12506
   A19        1.98626   0.00006   0.00011   0.00193   0.00204   1.98830
   A20        2.07101  -0.00094  -0.06577  -0.11104  -0.17681   1.89421
   A21        1.89664   0.00008   0.00592  -0.00198   0.00150   1.89814
   A22        1.92983  -0.00012  -0.00167  -0.01429  -0.01879   1.91104
   A23        1.88844   0.00008   0.01121  -0.00800   0.01539   1.90382
   A24        1.91189  -0.00017   0.00129  -0.00563   0.00392   1.91581
   A25        1.88267  -0.00006   0.01848  -0.01354   0.00390   1.88657
   A26        1.64055   0.00015   0.06999   0.00051   0.07016   1.71071
   A27        1.95292   0.00019  -0.03350   0.04244  -0.00524   1.94768
   A28        1.17622  -0.00021  -0.10754  -0.00561  -0.11338   1.06284
   A29        2.72688  -0.00006  -0.02341  -0.00145  -0.04566   2.68122
   A30        1.96379  -0.00030  -0.00435   0.00733   0.00295   1.96674
   A31        1.85833   0.00002  -0.00845   0.00055  -0.00795   1.85037
   A32        1.95689   0.00029   0.00109   0.01278   0.01384   1.97073
   A33        2.01710  -0.00017   0.01692   0.00005   0.01099   2.02809
   A34        1.92655  -0.00072   0.00363  -0.02532  -0.01429   1.91226
   A35        1.92008   0.00002   0.00286   0.00875   0.00320   1.92328
   A36        1.91396   0.00028   0.00094   0.00601   0.00510   1.91907
   A37        1.85710   0.00052   0.01641  -0.00809   0.00751   1.86462
   A38        1.94374   0.00007  -0.00553   0.01378   0.00642   1.95016
   A39        1.90155  -0.00016  -0.01814   0.00497  -0.00783   1.89371
   A40        2.10986   0.00046   0.02550  -0.01378   0.00865   2.11851
   A41        2.08360  -0.00023  -0.01303   0.00568  -0.00556   2.07804
   A42        2.08938  -0.00023  -0.01245   0.00783  -0.00337   2.08602
   A43        1.99289   0.00001  -0.00026  -0.00013  -0.00039   1.99250
   A44        1.49687  -0.00013  -0.02104  -0.11654  -0.12121   1.37565
   A45        1.69304   0.00013   0.02672   0.00577   0.04823   1.74128
   A46        2.94718  -0.00032   0.02204   0.06395   0.06795   3.01513
   A47        0.87545   0.00016  -0.01446  -0.04184  -0.05859   0.81686
   A48        0.83931   0.00020  -0.01559  -0.04129  -0.05993   0.77938
    D1        0.98685  -0.00008  -0.00149   0.01067   0.00922   0.99607
    D2       -1.09090   0.00012  -0.00169   0.01399   0.01228  -1.07862
    D3        3.12861  -0.00004  -0.01494  -0.01276  -0.02770   3.10091
    D4       -1.11260  -0.00009  -0.00450   0.00533   0.00086  -1.11174
    D5        3.09283   0.00011  -0.00469   0.00865   0.00392   3.09675
    D6        1.02916  -0.00005  -0.01794  -0.01810  -0.03607   0.99310
    D7        3.09201  -0.00008  -0.00269   0.00669   0.00404   3.09605
    D8        1.01426   0.00012  -0.00289   0.01001   0.00710   1.02136
    D9       -1.04942  -0.00004  -0.01613  -0.01675  -0.03288  -1.08230
   D10        2.67415  -0.00010  -0.08412  -0.02214  -0.10617   2.56798
   D11        0.59673  -0.00006  -0.07809   0.00025  -0.07787   0.51886
   D12       -1.52177   0.00002  -0.07594  -0.01261  -0.08869  -1.61046
   D13        2.68400   0.00006  -0.06992   0.00978  -0.06039   2.62361
   D14        0.54980  -0.00011  -0.07886  -0.01389  -0.09253   0.45727
   D15       -1.52763  -0.00007  -0.07283   0.00850  -0.06423  -1.59186
   D16       -1.31027  -0.00006   0.00290  -0.02087  -0.01819  -1.32846
   D17        1.78630   0.00005   0.00290  -0.02163  -0.01892   1.76738
   D18        2.86941  -0.00019  -0.00324  -0.02464  -0.02796   2.84145
   D19       -0.31721  -0.00007  -0.00325  -0.02540  -0.02869  -0.34590
   D20        0.76623  -0.00001   0.01202  -0.00091   0.01136   0.77759
   D21       -2.42039   0.00011   0.01202  -0.00167   0.01063  -2.40976
   D22       -0.09558   0.00003  -0.00406  -0.00961  -0.01370  -0.10928
   D23        3.08975  -0.00005  -0.00346  -0.00780  -0.01123   3.07852
   D24        0.12095  -0.00038   0.01128  -0.02717  -0.01586   0.10509
   D25       -3.06621  -0.00027   0.01080  -0.02886  -0.01809  -3.08429
   D26       -1.65109  -0.00051   0.02788   0.04629   0.07549  -1.57560
   D27        1.67974  -0.00017   0.00417   0.00956   0.01240   1.69214
   D28        0.91872   0.00011  -0.02356  -0.03356  -0.05640   0.86231
   D29       -1.12554  -0.00010  -0.04746  -0.01376  -0.05894  -1.18447
   D30        3.06653  -0.00010  -0.02747  -0.02907  -0.05446   3.01207
   D31       -1.17110   0.00020  -0.03066  -0.01863  -0.04910  -1.22020
   D32        3.06783  -0.00002  -0.05456   0.00117  -0.05163   3.01620
   D33        0.97671  -0.00001  -0.03457  -0.01414  -0.04716   0.92956
   D34        3.02511   0.00025  -0.03329  -0.02495  -0.05323   2.97188
   D35        0.98085   0.00004  -0.05719  -0.00515  -0.05576   0.92509
   D36       -1.11027   0.00005  -0.03720  -0.02046  -0.05129  -1.16155
   D37        0.33195   0.00036   0.00708  -0.01772  -0.01181   0.32013
   D38       -1.71231   0.00015  -0.01682   0.00208  -0.01434  -1.72666
   D39        2.47976   0.00015   0.00317  -0.01323  -0.00987   2.46989
   D40        2.71036   0.00009   0.05428   0.00382   0.04704   2.75740
   D41        0.79886   0.00032   0.07133   0.00973   0.06991   0.86878
   D42       -0.82859   0.00031   0.39941  -0.08410   0.30194  -0.52664
   D43        0.47194   0.00004  -0.08857   0.01274  -0.07320   0.39874
   D44        2.55479  -0.00002  -0.07359   0.00460  -0.07280   2.48199
   D45       -1.65842   0.00014  -0.08851   0.01325  -0.07411  -1.73253
   D46        2.56621   0.00006  -0.10185   0.02776  -0.07144   2.49477
   D47       -1.63413   0.00000  -0.08686   0.01962  -0.07103  -1.70516
   D48        0.43585   0.00016  -0.10178   0.02827  -0.07235   0.36350
   D49       -0.04345   0.00049   0.01295   0.02624   0.05097   0.00752
   D50        3.07012   0.00042   0.01356   0.01508   0.04105   3.11117
   D51       -2.31705   0.00076   0.33400   0.49268   0.82254  -1.49451
   D52       -0.48657   0.00036   0.39112  -0.00531   0.37832  -0.10824
   D53        1.76687  -0.00018   0.07120  -0.02952   0.04920   1.81606
   D54       -1.34661  -0.00011   0.07059  -0.01829   0.05919  -1.28742
   D55       -0.32020   0.00037   0.05582   0.00073   0.06014  -0.26005
   D56        2.84951   0.00044   0.05521   0.01195   0.07014   2.91965
   D57       -2.41768   0.00008   0.06278  -0.01372   0.05252  -2.36516
   D58        0.75203   0.00015   0.06217  -0.00249   0.06251   0.81454
   D59        3.12260   0.00003   0.00344   0.00338   0.00652   3.12911
   D60       -0.04668  -0.00003   0.00467  -0.00799  -0.00302  -0.04970
   D61        1.59471  -0.00086  -0.29964  -0.51898  -0.82282   0.77189
   D62        1.87171  -0.00096  -0.30081  -0.51564  -0.81836   1.05335
   D63       -0.21718  -0.00040  -0.35430  -0.01309  -0.37424  -0.59142
   D64        0.05982  -0.00050  -0.35547  -0.00975  -0.36977  -0.30995
         Item               Value     Threshold  Converged?
 Maximum Force            0.001440     0.000450     NO 
 RMS     Force            0.000298     0.000300     YES
 Maximum Displacement     1.904180     0.001800     NO 
 RMS     Displacement     0.554948     0.001200     NO 
 Predicted change in Energy=-1.489542D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 02:53:37 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.713260   -1.074046   -1.241502
      2          6           0       -2.692739    0.176124   -0.364625
      3          1           0       -1.708941   -1.331427   -1.561941
      4          1           0       -3.335381   -0.907186   -2.116092
      5          1           0       -3.127953   -1.920079   -0.703329
      6          7           0       -2.071584    1.311836   -1.075352
      7          1           0       -2.500389    2.185561   -0.792994
      8          1           0       -2.226412    1.223156   -2.070292
      9          6           0       -1.872032   -0.076187    0.895222
     10          1           0       -3.709563    0.444261   -0.086164
     11          8           0       -2.430400   -0.801900    1.848943
     12          1           0       -3.347460   -1.020690    1.683593
     13          8           0       -0.752472    0.328976    0.987662
     14          1           0        1.524707    0.072944    1.423238
     15          6           0        2.482604   -0.047725    0.924866
     16          7           0        1.765002    1.777327   -0.524923
     17          1           0        3.229227    0.529615    1.459697
     18          1           0        1.865765    2.260575    0.356544
     19          8           0        0.325512   -0.128437   -1.604781
     20          6           0        2.375330    0.453105   -0.513272
     21          1           0        2.773297   -1.092341    0.963263
     22          6           0        1.464301   -0.458878   -1.320257
     23          1           0        2.163135    2.387907   -1.224769
     24          8           0        1.890744   -1.635887   -1.681410
     25          1           0        3.360027    0.458562   -0.979519
     26          1           0        2.798516   -1.818316   -1.431293
     27         29           0       -0.266332    1.700153   -0.952798
     28         17           0       -0.662135    3.678085   -0.117265
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527174   0.000000
     3  H    1.085165   2.161975   0.000000
     4  H    1.086179   2.157357   1.769851   0.000000
     5  H    1.085068   2.167533   1.759921   1.750679   0.000000
     6  N    2.476244   1.476756   2.712032   2.757604   3.420467
     7  H    3.297197   2.063573   3.686038   3.465961   4.154293
     8  H    2.490190   2.055003   2.655577   2.402138   3.544191
     9  C    2.503792   1.524609   2.764032   3.449632   2.744566
    10  H    2.152366   1.087827   3.055074   2.467191   2.511826
    11  O    3.115273   2.434180   3.526334   4.068363   2.872455
    12  H    2.993533   2.460939   3.648945   3.801400   2.560172
    13  O    3.283646   2.369954   3.189396   4.222890   3.682473
    14  H    5.135834   4.581915   4.619527   6.091630   5.490143
    15  C    5.722193   5.338265   5.039955   6.620804   6.134744
    16  N    5.357111   4.739304   4.775776   5.979325   6.135442
    17  H    6.721708   6.206673   6.081058   7.612144   7.147966
    18  H    5.885654   5.064088   5.418633   6.572713   6.598365
    19  O    3.203167   3.277283   2.363898   3.777568   3.993622
    20  C    5.362486   5.077809   4.578813   6.085363   5.996187
    21  H    5.913006   5.766268   5.150172   6.843439   6.187684
    22  C    4.223346   4.312476   3.299881   4.885824   4.858447
    23  H    5.980353   5.404752   5.379600   6.471921   6.842971
    24  O    4.658974   5.101532   3.614513   5.294557   5.121009
    25  H    6.269157   6.090472   5.407190   6.927160   6.915786
    26  H    5.565037   5.938810   4.535559   6.238894   5.971878
    27  Cu   3.710389   2.925075   3.412134   4.191722   4.621384
    28  Cl   5.296581   4.055647   5.317716   5.671531   6.145175
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.013407   0.000000
     8  H    1.010812   1.622584   0.000000
     9  C    2.418593   2.891436   3.257015   0.000000
    10  H    2.100988   2.234688   2.596763   2.147208   0.000000
    11  O    3.626035   3.988690   4.416205   1.322126   2.633214
    12  H    3.831491   4.138968   4.514782   1.921069   2.325778
    13  O    2.638579   3.110122   3.510433   1.194201   3.148139
    14  H    4.550947   5.057294   5.253440   3.440767   5.460196
    15  C    5.156541   5.724406   5.723717   4.354830   6.293422
    16  N    3.903722   4.293259   4.315861   4.322076   5.651586
    17  H    5.927643   6.375365   6.534969   5.168024   7.109415
    18  H    4.295713   4.515570   4.869465   4.440918   5.880414
    19  O    2.846182   3.741564   2.925033   3.328955   4.349253
    20  C    4.563815   5.181919   4.918671   4.506006   6.099871
    21  H    5.780043   6.452972   6.289759   4.755658   6.744621
    22  C    3.962056   4.794771   4.124700   4.023172   5.395138
    23  H    4.371853   4.687838   4.619488   5.181572   6.289893
    24  O    4.975583   5.888531   5.027557   4.819770   6.183467
    25  H    5.499060   6.112429   5.743056   5.583462   7.125825
    26  H    5.800209   6.672095   5.908365   5.501064   7.020236
    27  Cu   1.850607   2.291761   2.306130   3.024704   3.766186
    28  Cl   2.916096   2.462401   3.505419   4.072289   4.443580
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957188   0.000000
    13  O    2.199120   3.006640   0.000000
    14  H    4.073014   5.000183   2.332557   0.000000
    15  C    5.055720   5.959193   3.257539   1.086509   0.000000
    16  N    5.467087   6.232473   3.274646   2.599614   2.438782
    17  H    5.827163   6.760651   4.014599   1.765012   1.084809
    18  H    5.482977   6.301229   3.314295   2.457617   2.455958
    19  O    4.469542   5.010015   2.844651   3.263054   3.325459
    20  C    5.500013   6.304651   3.471507   2.148989   1.526623
    21  H    5.286516   6.163415   3.801550   1.768741   1.084988
    22  C    5.032910   5.700158   3.295646   2.795218   2.499313
    23  H    6.381467   7.102377   4.199382   3.574714   3.264244
    24  O    5.641916   6.256237   4.239248   3.562714   3.108896
    25  H    6.566430   7.366868   4.560619   3.048006   2.157054
    26  H    6.255766   6.936264   4.803304   3.653465   2.964166
    27  Cu   4.335114   4.883329   2.425251   3.391338   3.759966
    28  Cl   5.202211   5.703732   3.527826   4.489150   4.985688
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.763957   0.000000
    18  H    1.010280   2.464183   0.000000
    19  O    2.621100   4.272660   3.453485   0.000000
    20  C    1.458150   2.151185   2.069586   2.394022   0.000000
    21  H    3.386200   1.756433   3.526154   3.676359   2.174152
    22  C    2.392403   3.438055   3.219978   1.219421   1.520826
    23  H    1.010496   3.434553   1.614061   3.138989   2.072369
    24  O    3.606010   4.043202   4.397306   2.174449   2.441978
    25  H    2.118940   2.443753   2.695392   3.153380   1.089515
    26  H    3.849456   3.749148   4.550137   3.000257   2.486203
    27  Cu   2.077342   4.405590   2.564037   2.029557   2.954097
    28  Cl   3.109672   5.248083   2.936683   4.204493   4.447866
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.707251   0.000000
    23  H    4.155948   2.932860   0.000000
    24  O    2.840535   1.302934   4.058772   0.000000
    25  H    2.554203   2.133442   2.283653   2.652953   0.000000
    26  H    2.502314   1.908018   4.258952   0.959108   2.388215
    27  Cu   4.550676   2.791331   2.539543   4.038938   3.833111
    28  Cl   5.977182   4.804517   3.297465   6.099348   5.223658
                   26         27         28
    26  H    0.000000
    27  Cu   4.690616   0.000000
    28  Cl   6.626704   2.183344   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.177980    1.980853    1.214082
      2          6           0       -2.369678    0.753794    0.325354
      3          1           0       -1.122507    2.168183    1.382806
      4          1           0       -2.671326    1.830927    2.170071
      5          1           0       -2.613396    2.863743    0.757692
      6          7           0       -1.723326   -0.435058    0.916681
      7          1           0       -2.244943   -1.273612    0.689221
      8          1           0       -1.721154   -0.361626    1.924820
      9          6           0       -1.732689    0.986313   -1.040154
     10          1           0       -3.431884    0.555464    0.199849
     11          8           0       -2.379918    1.768208   -1.887358
     12          1           0       -3.245809    2.038674   -1.581922
     13          8           0       -0.668069    0.515668   -1.306976
     14          1           0        1.529727    0.642254   -2.078007
     15          6           0        2.557291    0.691626   -1.728467
     16          7           0        1.949326   -1.121203   -0.214637
     17          1           0        3.176548    0.082964   -2.378745
     18          1           0        1.885447   -1.587825   -1.108421
     19          8           0        0.813700    0.842018    1.099244
     20          6           0        2.634922    0.162986   -0.298400
     21          1           0        2.905536    1.717080   -1.794560
     22          6           0        1.915810    1.108927    0.650803
     23          1           0        2.407799   -1.772128    0.407618
     24          8           0        2.466427    2.248303    0.961093
     25          1           0        3.675993    0.085658    0.013425
     26          1           0        3.336254    2.380842    0.579357
     27         29           0        0.014361   -0.930197    0.516649
     28         17           0       -0.628701   -2.858919   -0.279274
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5738141      0.4877642      0.3577553
 Leave Link  202 at Sat Jul 24 02:53:37 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1622.8124728394 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 02:53:37 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.04D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 02:53:38 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 02:53:39 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991200   -0.121058    0.007560    0.053017 Ang= -15.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7559 S= 0.5030
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05287266505    
 Leave Link  401 at Sat Jul 24 02:53:42 2021, MaxMem=  4294967296 cpu:        53.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2746.80302001834    
 DIIS: error= 6.98D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.80302001834     IErMin= 1 ErrMin= 6.98D-02
 ErrMax= 6.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D+00 BMatP= 8.47D+00
 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.92D-02 MaxDP=8.94D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.45D-02    CP:  1.36D+00
 E= -2744.81427799750     Delta-E=        1.988742020840 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 9.39D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.80302001834     IErMin= 1 ErrMin= 6.98D-02
 ErrMax= 9.39D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D+01 BMatP= 8.47D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.712D+00 0.288D+00
 Coeff:      0.712D+00 0.288D+00
 Gap=     0.069 Goal=   None    Shift=    0.000
 Gap=     0.816 Goal=   None    Shift=    0.000
 RMSDP=1.61D-01 MaxDP=2.33D+01 DE= 1.99D+00 OVMax= 6.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.95D-02    CP:  1.33D+00  5.03D-01
 E= -2746.49115290646     Delta-E=       -1.676874908961 Rises=F Damp=F
 DIIS: error= 7.16D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.80302001834     IErMin= 1 ErrMin= 6.98D-02
 ErrMax= 7.16D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D+00 BMatP= 8.47D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D+00 0.337D+00 0.540D+00
 Coeff:      0.123D+00 0.337D+00 0.540D+00
 Gap=     0.377 Goal=   None    Shift=    0.000
 Gap=     0.164 Goal=   None    Shift=    0.000
 RMSDP=7.54D-02 MaxDP=9.52D+00 DE=-1.68D+00 OVMax= 2.12D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.49D-02    CP:  8.24D-01  3.75D-01  2.69D-01
 E= -2747.43245974383     Delta-E=       -0.941306837372 Rises=F Damp=F
 DIIS: error= 9.60D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.43245974383     IErMin= 4 ErrMin= 9.60D-03
 ErrMax= 9.60D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-01 BMatP= 8.47D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-02 0.472D-01 0.422D-02 0.945D+00
 Coeff:      0.337D-02 0.472D-01 0.422D-02 0.945D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.07D-02 MaxDP=1.48D+00 DE=-9.41D-01 OVMax= 7.21D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.61D-03    CP:  8.22D-01  3.26D-01  1.35D-01  1.04D+00
 E= -2747.46182161347     Delta-E=       -0.029361869634 Rises=F Damp=F
 DIIS: error= 2.74D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.46182161347     IErMin= 5 ErrMin= 2.74D-03
 ErrMax= 2.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-02 BMatP= 1.12D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-03 0.261D-02-0.138D-01 0.371D+00 0.641D+00
 Coeff:     -0.868D-03 0.261D-02-0.138D-01 0.371D+00 0.641D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.09D-03 MaxDP=2.30D-01 DE=-2.94D-02 OVMax= 4.98D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.86D-03    CP:  8.26D-01  3.21D-01  1.28D-01  1.07D+00  1.05D+00
 E= -2747.46955758142     Delta-E=       -0.007735967947 Rises=F Damp=F
 DIIS: error= 2.62D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.46955758142     IErMin= 6 ErrMin= 2.62D-03
 ErrMax= 2.62D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-03 BMatP= 3.03D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-03-0.512D-02 0.195D-01-0.216D-01 0.135D+00 0.872D+00
 Coeff:     -0.460D-03-0.512D-02 0.195D-01-0.216D-01 0.135D+00 0.872D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.78D-03 MaxDP=1.91D-01 DE=-7.74D-03 OVMax= 2.63D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.35D-04    CP:  8.31D-01  3.11D-01  1.49D-01  1.06D+00  1.10D+00
                    CP:  1.29D+00
 E= -2747.47175857787     Delta-E=       -0.002200996452 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.47175857787     IErMin= 7 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-03 BMatP= 9.23D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-05-0.392D-02 0.174D-01-0.784D-01-0.808D-01 0.174D+00
 Coeff-Com:  0.972D+00
 Coeff:      0.922D-05-0.392D-02 0.174D-01-0.784D-01-0.808D-01 0.174D+00
 Coeff:      0.972D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=1.19D-01 DE=-2.20D-03 OVMax= 2.44D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.36D-04    CP:  8.32D-01  3.08D-01  1.62D-01  1.05D+00  1.11D+00
                    CP:  1.38D+00  1.41D+00
 E= -2747.47260043794     Delta-E=       -0.000841860070 Rises=F Damp=F
 DIIS: error= 4.70D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.47260043794     IErMin= 8 ErrMin= 4.70D-04
 ErrMax= 4.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.33D-04 BMatP= 2.60D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-04-0.645D-03 0.347D-02-0.975D-02-0.484D-01-0.255D+00
 Coeff-Com:  0.418D+00 0.893D+00
 Coeff:      0.391D-04-0.645D-03 0.347D-02-0.975D-02-0.484D-01-0.255D+00
 Coeff:      0.418D+00 0.893D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.72D-04 MaxDP=7.60D-02 DE=-8.42D-04 OVMax= 1.71D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  8.32D-01  3.08D-01  1.68D-01  1.03D+00  1.10D+00
                    CP:  1.32D+00  1.56D+00  1.83D+00
 E= -2747.47289414599     Delta-E=       -0.000293708054 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.47289414599     IErMin= 9 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-04 BMatP= 6.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04 0.127D-03 0.272D-03 0.691D-02-0.520D-02-0.131D+00
 Coeff-Com:  0.271D-01 0.377D+00 0.725D+00
 Coeff:      0.294D-04 0.127D-03 0.272D-03 0.691D-02-0.520D-02-0.131D+00
 Coeff:      0.271D-01 0.377D+00 0.725D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.36D-04 MaxDP=4.87D-02 DE=-2.94D-04 OVMax= 5.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  8.31D-01  3.09D-01  1.70D-01  1.02D+00  1.09D+00
                    CP:  1.22D+00  1.57D+00  2.40D+00  1.53D+00
 E= -2747.47297174893     Delta-E=       -0.000077602938 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.47297174893     IErMin=10 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-05 BMatP= 1.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-04 0.107D-03-0.569D-03 0.425D-02 0.170D-01 0.573D-01
 Coeff-Com: -0.152D+00-0.222D+00 0.213D+00 0.108D+01
 Coeff:     -0.432D-04 0.107D-03-0.569D-03 0.425D-02 0.170D-01 0.573D-01
 Coeff:     -0.152D+00-0.222D+00 0.213D+00 0.108D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=5.39D-04 MaxDP=6.41D-02 DE=-7.76D-05 OVMax= 5.55D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.00D-05    CP:  8.29D-01  3.10D-01  1.70D-01  1.00D+00  1.07D+00
                    CP:  1.08D+00  1.55D+00  3.00D+00  2.13D+00  1.96D+00
 E= -2747.47303840176     Delta-E=       -0.000066652826 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.47303840176     IErMin=11 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-05 BMatP= 3.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.438D-04-0.136D-03-0.319D-02 0.290D-02 0.591D-01
 Coeff-Com: -0.262D-01-0.179D+00-0.260D+00 0.103D+00 0.130D+01
 Coeff:     -0.104D-04 0.438D-04-0.136D-03-0.319D-02 0.290D-02 0.591D-01
 Coeff:     -0.262D-01-0.179D+00-0.260D+00 0.103D+00 0.130D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.60D-04 MaxDP=6.02D-02 DE=-6.67D-05 OVMax= 5.00D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.87D-04    CP:  8.27D-01  3.10D-01  1.68D-01  9.93D-01  1.06D+00
                    CP:  9.68D-01  1.51D+00  3.00D+00  2.66D+00  2.92D+00
                    CP:  2.58D+00
 E= -2747.47308834540     Delta-E=       -0.000049943643 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.47308834540     IErMin=12 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 1.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-06-0.204D-04 0.152D-03-0.456D-02-0.150D-01-0.356D-01
 Coeff-Com:  0.133D+00 0.157D+00-0.224D+00-0.867D+00 0.274D+00 0.158D+01
 Coeff:     -0.254D-06-0.204D-04 0.152D-03-0.456D-02-0.150D-01-0.356D-01
 Coeff:      0.133D+00 0.157D+00-0.224D+00-0.867D+00 0.274D+00 0.158D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.34D-04 MaxDP=5.96D-02 DE=-4.99D-05 OVMax= 6.61D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  8.26D-01  3.10D-01  1.66D-01  9.85D-01  1.06D+00
                    CP:  8.69D-01  1.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00
 E= -2747.47312750314     Delta-E=       -0.000039157744 Rises=F Damp=F
 DIIS: error= 6.36D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.47312750314     IErMin=13 ErrMin= 6.36D-05
 ErrMax= 6.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04 0.142D-04-0.249D-04-0.377D-03-0.750D-02-0.370D-01
 Coeff-Com:  0.655D-01 0.138D+00 0.126D-01-0.405D+00-0.472D+00 0.689D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.168D-04 0.142D-04-0.249D-04-0.377D-03-0.750D-02-0.370D-01
 Coeff:      0.655D-01 0.138D+00 0.126D-01-0.405D+00-0.472D+00 0.689D+00
 Coeff:      0.102D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=3.08D-02 DE=-3.92D-05 OVMax= 4.00D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.16D-05    CP:  8.24D-01  3.09D-01  1.64D-01  9.82D-01  1.06D+00
                    CP:  8.28D-01  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.65D+00
 E= -2747.47313772314     Delta-E=       -0.000010219997 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.47313772314     IErMin=14 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-07 BMatP= 3.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-06-0.163D-05-0.434D-04 0.953D-03 0.104D-02-0.287D-02
 Coeff-Com: -0.819D-02 0.893D-02 0.604D-01 0.901D-01-0.235D+00-0.208D+00
 Coeff-Com:  0.338D+00 0.955D+00
 Coeff:     -0.623D-06-0.163D-05-0.434D-04 0.953D-03 0.104D-02-0.287D-02
 Coeff:     -0.819D-02 0.893D-02 0.604D-01 0.901D-01-0.235D+00-0.208D+00
 Coeff:      0.338D+00 0.955D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.61D-05 MaxDP=9.47D-03 DE=-1.02D-05 OVMax= 1.48D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.61D-05    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.26D-01  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.83D+00  1.40D+00
 E= -2747.47313905795     Delta-E=       -0.000001334809 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.47313905795     IErMin=15 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-07 BMatP= 7.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05-0.167D-05-0.208D-05 0.515D-03 0.214D-02 0.726D-02
 Coeff-Com: -0.196D-01-0.288D-01 0.241D-01 0.133D+00-0.826D-02-0.239D+00
 Coeff-Com: -0.555D-01 0.432D+00 0.751D+00
 Coeff:     -0.105D-05-0.167D-05-0.208D-05 0.515D-03 0.214D-02 0.726D-02
 Coeff:     -0.196D-01-0.288D-01 0.241D-01 0.133D+00-0.826D-02-0.239D+00
 Coeff:     -0.555D-01 0.432D+00 0.751D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=3.31D-03 DE=-1.33D-06 OVMax= 3.77D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.05D-06    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.28D-01  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.87D+00  1.49D+00  1.35D+00
 E= -2747.47313918803     Delta-E=       -0.000000130078 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.47313918803     IErMin=16 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-08 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05-0.239D-05 0.143D-04 0.217D-04 0.579D-03 0.284D-02
 Coeff-Com: -0.582D-02-0.123D-01-0.227D-02 0.337D-01 0.415D-01-0.513D-01
 Coeff-Com: -0.864D-01-0.179D-01 0.311D+00 0.786D+00
 Coeff:     -0.118D-05-0.239D-05 0.143D-04 0.217D-04 0.579D-03 0.284D-02
 Coeff:     -0.582D-02-0.123D-01-0.227D-02 0.337D-01 0.415D-01-0.513D-01
 Coeff:     -0.864D-01-0.179D-01 0.311D+00 0.786D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.16D-06 MaxDP=1.07D-03 DE=-1.30D-07 OVMax= 8.52D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.30D-01  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.87D+00  1.52D+00  1.47D+00
                    CP:  1.30D+00
 E= -2747.47313921380     Delta-E=       -0.000000025775 Rises=F Damp=F
 DIIS: error= 5.61D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.47313921380     IErMin=17 ErrMin= 5.61D-06
 ErrMax= 5.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.79D-09 BMatP= 4.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06-0.230D-06 0.303D-05-0.616D-04-0.203D-03-0.612D-03
 Coeff-Com:  0.189D-02 0.208D-02-0.396D-02-0.138D-01 0.857D-02 0.274D-01
 Coeff-Com: -0.650D-02-0.773D-01-0.607D-01 0.164D+00 0.959D+00
 Coeff:     -0.260D-06-0.230D-06 0.303D-05-0.616D-04-0.203D-03-0.612D-03
 Coeff:      0.189D-02 0.208D-02-0.396D-02-0.138D-01 0.857D-02 0.274D-01
 Coeff:     -0.650D-02-0.773D-01-0.607D-01 0.164D+00 0.959D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=5.02D-04 DE=-2.58D-08 OVMax= 8.93D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.96D-07    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.30D-01  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.87D+00  1.54D+00  1.52D+00
                    CP:  1.46D+00  1.30D+00
 E= -2747.47313922619     Delta-E=       -0.000000012389 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.47313922619     IErMin=18 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-09 BMatP= 8.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-06 0.169D-05-0.601D-05 0.791D-06-0.199D-03-0.102D-02
 Coeff-Com:  0.224D-02 0.466D-02 0.603D-03-0.129D-01-0.140D-01 0.182D-01
 Coeff-Com:  0.316D-01 0.442D-02-0.116D+00-0.300D+00 0.241D-01 0.136D+01
 Coeff:      0.548D-06 0.169D-05-0.601D-05 0.791D-06-0.199D-03-0.102D-02
 Coeff:      0.224D-02 0.466D-02 0.603D-03-0.129D-01-0.140D-01 0.182D-01
 Coeff:      0.316D-01 0.442D-02-0.116D+00-0.300D+00 0.241D-01 0.136D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=3.65D-04 DE=-1.24D-08 OVMax= 1.23D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.13D-07    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.31D-01  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.88D+00  1.55D+00  1.55D+00
                    CP:  1.57D+00  1.51D+00  1.97D+00
 E= -2747.47313923808     Delta-E=       -0.000000011885 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.47313923808     IErMin=19 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-09 BMatP= 4.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-07-0.633D-06-0.130D-05 0.411D-04 0.202D-03 0.669D-03
 Coeff-Com: -0.183D-02-0.241D-02 0.225D-02 0.122D-01-0.212D-02-0.226D-01
 Coeff-Com: -0.368D-02 0.536D-01 0.653D-01-0.544D-01-0.660D+00-0.227D+00
 Coeff-Com:  0.184D+01
 Coeff:      0.581D-07-0.633D-06-0.130D-05 0.411D-04 0.202D-03 0.669D-03
 Coeff:     -0.183D-02-0.241D-02 0.225D-02 0.122D-01-0.212D-02-0.226D-01
 Coeff:     -0.368D-02 0.536D-01 0.653D-01-0.544D-01-0.660D+00-0.227D+00
 Coeff:      0.184D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=5.28D-04 DE=-1.19D-08 OVMax= 1.69D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.47D-07    CP:  8.24D-01  3.09D-01  1.63D-01  9.83D-01  1.06D+00
                    CP:  8.31D-01  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.88D+00  1.56D+00  1.56D+00
                    CP:  1.70D+00  1.57D+00  2.86D+00  3.00D+00
 E= -2747.47313924781     Delta-E=       -0.000000009730 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47313924781     IErMin=20 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.11D-10 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-07-0.954D-06 0.360D-05 0.138D-05 0.908D-04 0.429D-03
 Coeff-Com: -0.111D-02-0.214D-02-0.217D-04 0.634D-02 0.514D-02-0.917D-02
 Coeff-Com: -0.125D-01 0.327D-02 0.520D-01 0.124D+00-0.810D-01-0.608D+00
 Coeff-Com:  0.187D+00 0.134D+01
 Coeff:     -0.766D-07-0.954D-06 0.360D-05 0.138D-05 0.908D-04 0.429D-03
 Coeff:     -0.111D-02-0.214D-02-0.217D-04 0.634D-02 0.514D-02-0.917D-02
 Coeff:     -0.125D-01 0.327D-02 0.520D-01 0.124D+00-0.810D-01-0.608D+00
 Coeff:      0.187D+00 0.134D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=4.22D-04 DE=-9.73D-09 OVMax= 1.05D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.47313925042     Delta-E=       -0.000000002610 Rises=F Damp=F
 DIIS: error= 6.61D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47313925042     IErMin=20 ErrMin= 6.61D-07
 ErrMax= 6.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-10 BMatP= 7.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-07 0.166D-05-0.397D-05-0.187D-04-0.678D-04 0.110D-03
 Coeff-Com:  0.510D-04-0.414D-03-0.944D-03 0.127D-02 0.266D-02-0.191D-02
 Coeff-Com: -0.102D-01-0.372D-02 0.413D-01 0.124D+00-0.881D-01-0.350D+00
 Coeff-Com:  0.271D+00 0.102D+01
 Coeff:     -0.388D-07 0.166D-05-0.397D-05-0.187D-04-0.678D-04 0.110D-03
 Coeff:      0.510D-04-0.414D-03-0.944D-03 0.127D-02 0.266D-02-0.191D-02
 Coeff:     -0.102D-01-0.372D-02 0.413D-01 0.124D+00-0.881D-01-0.350D+00
 Coeff:      0.271D+00 0.102D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=1.49D-04 DE=-2.61D-09 OVMax= 3.11D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.82D-07    CP:  1.00D+00
 E= -2747.47313925077     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47313925077     IErMin=20 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-07-0.347D-05-0.298D-04-0.122D-03 0.346D-03 0.581D-03
 Coeff-Com: -0.155D-03-0.190D-02-0.821D-03 0.315D-02 0.220D-02-0.439D-02
 Coeff-Com: -0.144D-01-0.156D-01 0.691D-01 0.129D+00-0.188D+00-0.263D+00
 Coeff-Com:  0.382D+00 0.901D+00
 Coeff:     -0.295D-07-0.347D-05-0.298D-04-0.122D-03 0.346D-03 0.581D-03
 Coeff:     -0.155D-03-0.190D-02-0.821D-03 0.315D-02 0.220D-02-0.439D-02
 Coeff:     -0.144D-01-0.156D-01 0.691D-01 0.129D+00-0.188D+00-0.263D+00
 Coeff:      0.382D+00 0.901D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=9.39D-05 DE=-3.55D-10 OVMax= 1.15D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.44D+00
 E= -2747.47313925092     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47313925092     IErMin=20 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-11 BMatP= 6.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-05-0.127D-05 0.284D-04 0.231D-04 0.156D-04 0.490D-04
 Coeff-Com:  0.472D-04-0.200D-03-0.525D-03 0.493D-03 0.255D-02 0.468D-03
 Coeff-Com: -0.142D-01-0.317D-01 0.422D-01 0.961D-01-0.124D+00-0.331D+00
 Coeff-Com:  0.106D+00 0.125D+01
 Coeff:     -0.368D-05-0.127D-05 0.284D-04 0.231D-04 0.156D-04 0.490D-04
 Coeff:      0.472D-04-0.200D-03-0.525D-03 0.493D-03 0.255D-02 0.468D-03
 Coeff:     -0.142D-01-0.317D-01 0.422D-01 0.961D-01-0.124D+00-0.331D+00
 Coeff:      0.106D+00 0.125D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=3.32D-05 DE=-1.47D-10 OVMax= 5.77D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.10D-08    CP:  1.00D+00  1.60D+00  1.70D+00
 E= -2747.47313925095     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.47313925095     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-05 0.381D-04-0.940D-04-0.171D-03 0.281D-04 0.466D-03
 Coeff-Com:  0.281D-03-0.821D-03-0.530D-03 0.122D-02 0.409D-02 0.279D-02
 Coeff-Com: -0.211D-01-0.323D-01 0.623D-01 0.596D-01-0.145D+00-0.261D+00
 Coeff-Com:  0.152D+00 0.118D+01
 Coeff:      0.704D-05 0.381D-04-0.940D-04-0.171D-03 0.281D-04 0.466D-03
 Coeff:      0.281D-03-0.821D-03-0.530D-03 0.122D-02 0.409D-02 0.279D-02
 Coeff:     -0.211D-01-0.323D-01 0.623D-01 0.596D-01-0.145D+00-0.261D+00
 Coeff:      0.152D+00 0.118D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=1.09D-05 DE=-3.09D-11 OVMax= 3.87D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.83D-08    CP:  1.00D+00  1.62D+00  1.72D+00  1.39D+00
 E= -2747.47313925094     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 7.45D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.47313925095     IErMin=20 ErrMin= 7.45D-08
 ErrMax= 7.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-12 BMatP= 5.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-06-0.167D-04-0.319D-04-0.265D-04 0.127D-04 0.112D-03
 Coeff-Com:  0.739D-04-0.132D-03-0.462D-03 0.448D-03 0.286D-02 0.246D-02
 Coeff-Com: -0.140D-01-0.487D-02 0.346D-01 0.308D-01-0.845D-01-0.225D+00
 Coeff-Com:  0.312D+00 0.946D+00
 Coeff:      0.643D-06-0.167D-04-0.319D-04-0.265D-04 0.127D-04 0.112D-03
 Coeff:      0.739D-04-0.132D-03-0.462D-03 0.448D-03 0.286D-02 0.246D-02
 Coeff:     -0.140D-01-0.487D-02 0.346D-01 0.308D-01-0.845D-01-0.225D+00
 Coeff:      0.312D+00 0.946D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=5.09D-08 MaxDP=5.34D-06 DE= 9.09D-12 OVMax= 2.11D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.61D+00  1.61D+00  1.53D+00  1.59D+00
 E= -2747.47313925094     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 5.90D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.47313925095     IErMin=20 ErrMin= 5.90D-08
 ErrMax= 5.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-12 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04 0.171D-04-0.478D-05-0.160D-04-0.975D-05 0.415D-04
 Coeff-Com: -0.229D-04-0.228D-03-0.645D-03-0.162D-03 0.525D-02 0.726D-02
 Coeff-Com: -0.168D-01-0.164D-01 0.434D-01 0.911D-01-0.384D-01-0.448D+00
 Coeff-Com: -0.538D-01 0.143D+01
 Coeff:      0.118D-04 0.171D-04-0.478D-05-0.160D-04-0.975D-05 0.415D-04
 Coeff:     -0.229D-04-0.228D-03-0.645D-03-0.162D-03 0.525D-02 0.726D-02
 Coeff:     -0.168D-01-0.164D-01 0.434D-01 0.911D-01-0.384D-01-0.448D+00
 Coeff:     -0.538D-01 0.143D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=4.72D-06 DE=-1.82D-12 OVMax= 2.31D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.59D+00  1.66D+00  1.77D+00  1.91D+00
                    CP:  2.15D+00
 E= -2747.47313925089     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.47313925095     IErMin=20 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.25D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.377D-04 0.559D-04-0.719D-04-0.154D-03 0.528D-06
 Coeff-Com:  0.361D-03 0.214D-03-0.432D-03-0.154D-02 0.309D-02 0.206D-02
 Coeff-Com: -0.115D-01-0.874D-02 0.460D-01 0.114D+00-0.223D+00-0.631D+00
 Coeff-Com:  0.202D+00 0.151D+01
 Coeff:      0.116D-04 0.377D-04 0.559D-04-0.719D-04-0.154D-03 0.528D-06
 Coeff:      0.361D-03 0.214D-03-0.432D-03-0.154D-02 0.309D-02 0.206D-02
 Coeff:     -0.115D-01-0.874D-02 0.460D-01 0.114D+00-0.223D+00-0.631D+00
 Coeff:      0.202D+00 0.151D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=5.72D-06 DE= 5.46D-11 OVMax= 2.72D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.59D+00  1.71D+00  1.88D+00  2.26D+00
                    CP:  3.00D+00  1.94D+00
 E= -2747.47313925090     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.47313925095     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-13 BMatP= 7.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.829D-06-0.228D-04-0.334D-05 0.181D-04 0.385D-04 0.107D-03
 Coeff-Com:  0.690D-04-0.420D-03-0.221D-02-0.265D-03 0.780D-02-0.515D-03
 Coeff-Com: -0.247D-01-0.256D-01 0.672D-01 0.154D+00-0.201D+00-0.733D+00
 Coeff-Com:  0.433D+00 0.133D+01
 Coeff:      0.829D-06-0.228D-04-0.334D-05 0.181D-04 0.385D-04 0.107D-03
 Coeff:      0.690D-04-0.420D-03-0.221D-02-0.265D-03 0.780D-02-0.515D-03
 Coeff:     -0.247D-01-0.256D-01 0.672D-01 0.154D+00-0.201D+00-0.733D+00
 Coeff:      0.433D+00 0.133D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.78D-08 MaxDP=3.38D-06 DE=-1.27D-11 OVMax= 2.35D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.59D+00  1.76D+00  1.96D+00  2.39D+00
                    CP:  3.00D+00  2.64D+00  1.90D+00
 E= -2747.47313925094     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 9.15D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.47313925095     IErMin=20 ErrMin= 9.15D-09
 ErrMax= 9.15D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-14 BMatP= 2.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.252D-04 0.297D-04 0.823D-04 0.117D-03-0.140D-03
 Coeff-Com: -0.944D-03-0.163D-02 0.178D-02 0.510D-02-0.275D-02-0.142D-01
 Coeff-Com: -0.151D-01 0.193D-01 0.104D+00 0.355D-01-0.321D+00-0.171D+00
 Coeff-Com:  0.478D+00 0.883D+00
 Coeff:     -0.197D-04-0.252D-04 0.297D-04 0.823D-04 0.117D-03-0.140D-03
 Coeff:     -0.944D-03-0.163D-02 0.178D-02 0.510D-02-0.275D-02-0.142D-01
 Coeff:     -0.151D-01 0.193D-01 0.104D+00 0.355D-01-0.321D+00-0.171D+00
 Coeff:      0.478D+00 0.883D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=7.72D-07 DE=-3.46D-11 OVMax= 7.80D-07

 SCF Done:  E(UBHandHLYP) =  -2747.47313925     A.U. after   29 cycles
            NFock= 29  Conv=0.86D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 <L.S>= 0.000000000000E+00
 KE= 2.739506803863D+03 PE=-9.753674524511D+03 EE= 2.643882108558D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7540,   after     0.7500
 Leave Link  502 at Sat Jul 24 02:58:03 2021, MaxMem=  4294967296 cpu:      4159.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15460211D+03


 **** Warning!!: The largest beta MO coefficient is  0.15376142D+03

 Leave Link  801 at Sat Jul 24 02:58:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 02:58:03 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 02:58:04 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 03:02:44 2021, MaxMem=  4294967296 cpu:      4444.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 5.58D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-01 2.11D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.44D-03 5.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.65D-05 8.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.18D-07 5.42D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.63D-09 4.66D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 3.64D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-15 5.38D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-14 1.83D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      121.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 03:21:33 2021, MaxMem=  4294967296 cpu:     18032.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 03:21:35 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 03:21:35 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 03:25:27 2021, MaxMem=  4294967296 cpu:      3706.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.06118529D+00 2.12798275D+00 9.83139994D-01
 Polarizability= 1.32292009D+02 1.19974295D+00 1.26581464D+02
                -5.35782293D+00 4.08967214D+00 1.04325390D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008092   -0.001458635    0.000309928
      2        6           0.003231910   -0.000454412    0.000279115
      3        1          -0.001486850   -0.000005039   -0.000063983
      4        1           0.000021743    0.000272543    0.000242723
      5        1          -0.000454725   -0.000063413    0.000036387
      6        7          -0.044629459   -0.006676265   -0.016428761
      7        1          -0.000693265   -0.000368745   -0.000108483
      8        1          -0.009884783   -0.001555688   -0.001090487
      9        6          -0.014742314   -0.004051955   -0.003473396
     10        1          -0.000027159    0.000357865    0.000046639
     11        8           0.004760514    0.002688546   -0.001757277
     12        1          -0.000340239    0.000027142   -0.000199758
     13        8           0.011010212    0.000394527    0.008139820
     14        1           0.001446328   -0.002550319    0.000004247
     15        6          -0.001022050   -0.001892788    0.002212837
     16        7          -0.001082078    0.007678644   -0.008533637
     17        1           0.000985588   -0.000014012   -0.000889017
     18        1          -0.001373686   -0.000745961    0.000511187
     19        8           0.007512843   -0.002269591   -0.007478386
     20        6          -0.000841167   -0.000902282   -0.000473720
     21        1           0.000286680   -0.000116327    0.001286358
     22        6          -0.001525032    0.001116381    0.001812850
     23        1           0.002749111   -0.000410628    0.000479035
     24        8          -0.000505258    0.000025584    0.000059153
     25        1          -0.000349619    0.000527913   -0.000451324
     26        1           0.000081293    0.000068778    0.000100143
     27       29           0.044895589   -0.001017319    0.026739013
     28       17           0.001967779    0.011395457   -0.001311206
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.044895589 RMS     0.008486528
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 03:25:28 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.235901848 RMS     0.029665409
 Search for a local minimum.
 Step number  21 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29665D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  7.95D-03 DEPred=-1.49D-02 R=-5.34D-01
 Trust test=-5.34D-01 RLast= 1.93D+00 DXMaxT set to 8.98D-01
 ITU= -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0
 ITU=  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.43687.
 Iteration  1 RMS(Cart)=  0.17048256 RMS(Int)=  0.02551443
 Iteration  2 RMS(Cart)=  0.11599840 RMS(Int)=  0.00358803
 Iteration  3 RMS(Cart)=  0.00857798 RMS(Int)=  0.00091600
 Iteration  4 RMS(Cart)=  0.00000585 RMS(Int)=  0.00091599
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00091599
 ITry= 1 IFail=0 DXMaxC= 9.33D-01 DCOld= 1.00D+10 DXMaxT= 8.98D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88594   0.00075   0.00195   0.00000   0.00195   2.88789
    R2        2.05067  -0.00136   0.00051   0.00000   0.00051   2.05118
    R3        2.05258  -0.00017  -0.00035   0.00000  -0.00035   2.05223
    R4        2.05048   0.00024   0.00001   0.00000   0.00001   2.05049
    R5        2.79067  -0.02135  -0.01268   0.00000  -0.01268   2.77799
    R6        2.88109   0.04124  -0.00282   0.00000  -0.00282   2.87827
    R7        2.05569   0.00013   0.00190   0.00000   0.00190   2.05759
    R8        1.91506  -0.00005  -0.00175   0.00000  -0.00175   1.91332
    R9        1.91016   0.00272  -0.00220   0.00000  -0.00220   1.90796
   R10        2.49846  -0.00477  -0.00984   0.00000  -0.00984   2.48862
   R11        2.25671   0.06577   0.01186   0.00000   0.01186   2.26857
   R12        1.80882   0.00035   0.00065   0.00000   0.00065   1.80948
   R13        4.58306   0.00557  -0.27482   0.00000  -0.27482   4.30824
   R14        2.05321  -0.00046   0.00028   0.00000   0.00034   2.05354
   R15        8.48326   0.00056  -0.25014   0.00000  -0.25088   8.23239
   R16        2.04999   0.00023   0.00015   0.00000   0.00015   2.05014
   R17        2.88490   0.00578   0.00250   0.00000   0.00282   2.88772
   R18        2.05033   0.00023   0.00008   0.00000   0.00008   2.05041
   R19        9.42158  -0.00105  -0.21301   0.00000  -0.21201   9.20957
   R20        1.90915  -0.00005   0.00065   0.00000   0.00065   1.90981
   R21        2.75550   0.00586   0.00535   0.00000   0.00535   2.76085
   R22        1.90956   0.00050  -0.00013   0.00000  -0.00013   1.90943
   R23        2.30437  -0.00312  -0.00262   0.00000  -0.00331   2.30106
   R24        3.83531   0.00501   0.01323   0.00000   0.01303   3.84834
   R25        2.87394  -0.00201  -0.00136   0.00000  -0.00183   2.87211
   R26        2.05889  -0.00012  -0.00029   0.00000  -0.00029   2.05859
   R27        2.46219  -0.00027   0.00033   0.00000   0.00033   2.46251
   R28        1.81245   0.00009  -0.00011   0.00000  -0.00011   1.81235
   R29        4.12592   0.00946   0.01122   0.00000   0.01110   4.13702
    A1        1.92973   0.00101  -0.00087   0.00000  -0.00087   1.92886
    A2        1.92226  -0.00071  -0.00322   0.00000  -0.00322   1.91904
    A3        1.93760  -0.00012   0.00464   0.00000   0.00464   1.94224
    A4        1.90578  -0.00018  -0.00081   0.00000  -0.00080   1.90498
    A5        1.89150  -0.00013  -0.00018   0.00000  -0.00018   1.89132
    A6        1.87574   0.00011   0.00044   0.00000   0.00043   1.87618
    A7        1.93786  -0.01860  -0.00289   0.00000  -0.00292   1.93494
    A8        1.92435  -0.02514  -0.00832   0.00000  -0.00829   1.91605
    A9        1.91367   0.01421  -0.00194   0.00000  -0.00184   1.91183
   A10        1.87397   0.06354   0.00679   0.00000   0.00681   1.88078
   A11        1.90371  -0.01872   0.01541   0.00000   0.01539   1.91910
   A12        1.90968  -0.01481  -0.00916   0.00000  -0.00905   1.90063
   A13        1.92942  -0.00042   0.00557   0.00000   0.00559   1.93501
   A14        1.91965  -0.01109   0.00254   0.00000   0.00257   1.92222
   A15        1.85988   0.00124   0.00590   0.00000   0.00595   1.86583
   A16        2.04832  -0.08858   0.00661   0.00000   0.00661   2.05493
   A17        2.10887   0.18412   0.01082   0.00000   0.01082   2.11969
   A18        2.12506  -0.09568  -0.01741   0.00000  -0.01740   2.10766
   A19        1.98830  -0.00031  -0.00089   0.00000  -0.00089   1.98741
   A20        1.89421   0.23590   0.07724   0.00000   0.07724   1.97145
   A21        1.89814   0.00048  -0.00066   0.00000  -0.00008   1.89806
   A22        1.91104   0.00238   0.00821   0.00000   0.00855   1.91960
   A23        1.90382  -0.00099  -0.00672   0.00000  -0.00886   1.89496
   A24        1.91581  -0.00089  -0.00171   0.00000  -0.00340   1.91241
   A25        1.88657   0.00000  -0.00170   0.00000  -0.00181   1.88476
   A26        1.71071  -0.00061  -0.03065   0.00000  -0.03095   1.67976
   A27        1.94768  -0.00098   0.00229   0.00000   0.00528   1.95295
   A28        1.06284   0.00213   0.04953   0.00000   0.04954   1.11238
   A29        2.68122   0.00056   0.01995   0.00000   0.02323   2.70445
   A30        1.96674   0.00035  -0.00129   0.00000  -0.00129   1.96545
   A31        1.85037   0.00095   0.00347   0.00000   0.00348   1.85386
   A32        1.97073  -0.00304  -0.00605   0.00000  -0.00604   1.96469
   A33        2.02809  -0.00075  -0.00480   0.00000  -0.00370   2.02440
   A34        1.91226   0.00887   0.00624   0.00000   0.00473   1.91700
   A35        1.92328  -0.00427  -0.00140   0.00000   0.00032   1.92360
   A36        1.91907  -0.00127  -0.00223   0.00000  -0.00186   1.91720
   A37        1.86462  -0.00164  -0.00328   0.00000  -0.00316   1.86146
   A38        1.95016  -0.00414  -0.00280   0.00000  -0.00243   1.94773
   A39        1.89371   0.00229   0.00342   0.00000   0.00237   1.89608
   A40        2.11851  -0.00026  -0.00378   0.00000  -0.00318   2.11533
   A41        2.07804  -0.00023   0.00243   0.00000   0.00208   2.08012
   A42        2.08602   0.00049   0.00147   0.00000   0.00122   2.08724
   A43        1.99250  -0.00020   0.00017   0.00000   0.00017   1.99267
   A44        1.37565   0.00128   0.05295   0.00000   0.04921   1.42487
   A45        1.74128  -0.00044  -0.02107   0.00000  -0.02468   1.71660
   A46        3.01513  -0.00081  -0.02968   0.00000  -0.02765   2.98748
   A47        0.81686  -0.00063   0.02559   0.00000   0.02580   0.84266
   A48        0.77938  -0.00057   0.02618   0.00000   0.02672   0.80610
    D1        0.99607   0.02558  -0.00403   0.00000  -0.00404   0.99203
    D2       -1.07862  -0.02556  -0.00537   0.00000  -0.00536  -1.08398
    D3        3.10091  -0.00040   0.01210   0.00000   0.01210   3.11301
    D4       -1.11174   0.02562  -0.00037   0.00000  -0.00038  -1.11212
    D5        3.09675  -0.02552  -0.00171   0.00000  -0.00170   3.09505
    D6        0.99310  -0.00036   0.01576   0.00000   0.01576   1.00886
    D7        3.09605   0.02602  -0.00177   0.00000  -0.00177   3.09427
    D8        1.02136  -0.02512  -0.00310   0.00000  -0.00310   1.01826
    D9       -1.08230   0.00004   0.01437   0.00000   0.01437  -1.06794
   D10        2.56798  -0.00227   0.04638   0.00000   0.04636   2.61434
   D11        0.51886   0.00324   0.03402   0.00000   0.03402   0.55288
   D12       -1.61046  -0.00388   0.03875   0.00000   0.03878  -1.57168
   D13        2.62361   0.00163   0.02638   0.00000   0.02644   2.65005
   D14        0.45727   0.00410   0.04042   0.00000   0.04037   0.49764
   D15       -1.59186   0.00961   0.02806   0.00000   0.02804  -1.56382
   D16       -1.32846   0.00050   0.00795   0.00000   0.00800  -1.32046
   D17        1.76738  -0.00581   0.00827   0.00000   0.00831   1.77569
   D18        2.84145  -0.00144   0.01221   0.00000   0.01223   2.85368
   D19       -0.34590  -0.00775   0.01253   0.00000   0.01254  -0.33336
   D20        0.77759  -0.00716  -0.00496   0.00000  -0.00502   0.77257
   D21       -2.40976  -0.01348  -0.00465   0.00000  -0.00471  -2.41447
   D22       -0.10928   0.00070   0.00598   0.00000   0.00599  -0.10329
   D23        3.07852  -0.00074   0.00491   0.00000   0.00490   3.08342
   D24        0.10509   0.00085   0.00693   0.00000   0.00692   0.11201
   D25       -3.08429  -0.00511   0.00790   0.00000   0.00791  -3.07639
   D26       -1.57560   0.00173  -0.03298   0.00000  -0.03401  -1.60961
   D27        1.69214   0.00271  -0.00542   0.00000  -0.00438   1.68776
   D28        0.86231   0.00121   0.02464   0.00000   0.02447   0.88679
   D29       -1.18447   0.00044   0.02575   0.00000   0.02530  -1.15917
   D30        3.01207   0.00109   0.02379   0.00000   0.02335   3.03542
   D31       -1.22020  -0.00028   0.02145   0.00000   0.02142  -1.19878
   D32        3.01620  -0.00106   0.02255   0.00000   0.02225   3.03845
   D33        0.92956  -0.00041   0.02060   0.00000   0.02030   0.94985
   D34        2.97188   0.00094   0.02325   0.00000   0.02256   2.99444
   D35        0.92509   0.00016   0.02436   0.00000   0.02340   0.94849
   D36       -1.16155   0.00081   0.02241   0.00000   0.02144  -1.14011
   D37        0.32013   0.00029   0.00516   0.00000   0.00512   0.32525
   D38       -1.72666  -0.00049   0.00627   0.00000   0.00595  -1.72070
   D39        2.46989   0.00016   0.00431   0.00000   0.00400   2.47388
   D40        2.75740  -0.00047  -0.02055   0.00000  -0.01829   2.73911
   D41        0.86878   0.00030  -0.03054   0.00000  -0.02812   0.84066
   D42       -0.52664  -0.00138  -0.13191   0.00000  -0.12970  -0.65634
   D43        0.39874   0.00027   0.03198   0.00000   0.03144   0.43018
   D44        2.48199  -0.00093   0.03180   0.00000   0.03258   2.51457
   D45       -1.73253  -0.00150   0.03238   0.00000   0.03215  -1.70038
   D46        2.49477  -0.00046   0.03121   0.00000   0.03067   2.52544
   D47       -1.70516  -0.00166   0.03103   0.00000   0.03180  -1.67336
   D48        0.36350  -0.00222   0.03161   0.00000   0.03137   0.39488
   D49        0.00752  -0.00547  -0.02227   0.00000  -0.02462  -0.01711
   D50        3.11117  -0.00539  -0.01793   0.00000  -0.02042   3.09075
   D51       -1.49451  -0.00623  -0.35934   0.00000  -0.35864  -1.85315
   D52       -0.10824   0.00180  -0.16528   0.00000  -0.16360  -0.27184
   D53        1.81606   0.00181  -0.02149   0.00000  -0.02302   1.79304
   D54       -1.28742   0.00175  -0.02586   0.00000  -0.02725  -1.31468
   D55       -0.26005  -0.00550  -0.02628   0.00000  -0.02701  -0.28706
   D56        2.91965  -0.00557  -0.03064   0.00000  -0.03124   2.88840
   D57       -2.36516  -0.00090  -0.02294   0.00000  -0.02363  -2.38879
   D58        0.81454  -0.00097  -0.02731   0.00000  -0.02786   0.78668
   D59        3.12911   0.00000  -0.00285   0.00000  -0.00278   3.12633
   D60       -0.04970   0.00006   0.00132   0.00000   0.00125  -0.04845
   D61        0.77189   0.00701   0.35947   0.00000   0.36030   1.13219
   D62        1.05335   0.00725   0.35752   0.00000   0.35796   1.41131
   D63       -0.59142  -0.00094   0.16349   0.00000   0.16498  -0.42644
   D64       -0.30995  -0.00070   0.16154   0.00000   0.16264  -0.14732
         Item               Value     Threshold  Converged?
 Maximum Force            0.235902     0.000450     NO 
 RMS     Force            0.029665     0.000300     NO 
 Maximum Displacement     0.932571     0.001800     NO 
 RMS     Displacement     0.266562     0.001200     NO 
 Predicted change in Energy=-5.182495D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 03:25:28 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.923120   -1.063477   -1.309413
      2          6           0       -2.898862    0.189311   -0.434573
      3          1           0       -1.912810   -1.379657   -1.549160
      4          1           0       -3.461315   -0.861681   -2.230827
      5          1           0       -3.428317   -1.883306   -0.809370
      6          7           0       -2.156934    1.273845   -1.093642
      7          1           0       -2.520675    2.178107   -0.819552
      8          1           0       -2.260844    1.207072   -2.095709
      9          6           0       -2.200998   -0.116383    0.884296
     10          1           0       -3.918986    0.509016   -0.227959
     11          8           0       -2.867184   -0.810072    1.783891
     12          1           0       -3.778314   -0.981328    1.544335
     13          8           0       -1.066005    0.219327    1.084878
     14          1           0        1.999669    0.170044    1.502215
     15          6           0        2.884229    0.093226    0.875682
     16          7           0        1.848676    1.768142   -0.575878
     17          1           0        3.644526    0.763811    1.262003
     18          1           0        2.063203    2.333859    0.233632
     19          8           0        0.397877   -0.293315   -1.279176
     20          6           0        2.541376    0.481894   -0.561862
     21          1           0        3.266793   -0.920048    0.940609
     22          6           0        1.586273   -0.533802   -1.166927
     23          1           0        2.086781    2.328048   -1.382582
     24          8           0        2.036787   -1.698488   -1.539257
     25          1           0        3.448660    0.508508   -1.164218
     26          1           0        2.983721   -1.805938   -1.431785
     27         29           0       -0.215326    1.519682   -0.583361
     28         17           0       -0.577767    3.478691    0.324158
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528205   0.000000
     3  H    1.085437   2.162466   0.000000
     4  H    1.085992   2.155798   1.769417   0.000000
     5  H    1.085074   2.171759   1.760031   1.750812   0.000000
     6  N    2.469144   1.470048   2.703362   2.748649   3.415381
     7  H    3.302998   2.060715   3.682325   3.480922   4.161610
     8  H    2.492441   2.049945   2.666647   2.395648   3.545151
     9  C    2.496158   1.523114   2.756923   3.442072   2.738035
    10  H    2.152679   1.088832   3.055716   2.469768   2.510379
    11  O    3.104171   2.433383   3.513472   4.058770   2.862116
    12  H    2.980266   2.461689   3.634348   3.790337   2.544797
    13  O    3.290455   2.380966   3.195620   4.230838   3.686430
    14  H    5.801782   5.267554   5.198073   6.694954   6.246815
    15  C    6.311727   5.930441   5.573224   7.129388   6.826002
    16  N    5.596978   5.005175   5.000469   6.152302   6.421389
    17  H    7.285954   6.784124   6.586431   8.083010   7.830895
    18  H    6.227865   5.446804   5.725141   6.841443   7.002080
    19  O    3.409264   3.437262   2.567549   4.015227   4.169958
    20  C    5.727802   5.449586   4.927464   6.373612   6.425936
    21  H    6.587730   6.413821   5.765282   7.438336   6.986758
    22  C    4.542629   4.601702   3.620105   5.168901   5.205297
    23  H    6.050364   5.507227   5.456332   6.455639   6.962786
    24  O    5.005670   5.398586   3.962457   5.604252   5.516724
    25  H    6.564434   6.397289   5.697255   7.124804   7.289685
    26  H    5.954577   6.291282   4.916453   6.562666   6.442640
    27  Cu   3.812087   2.998898   3.495767   4.349883   4.685586
    28  Cl   5.366612   4.096727   5.375426   5.803588   6.177502
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012483   0.000000
     8  H    1.009650   1.624500   0.000000
     9  C    2.418039   2.875756   3.261218   0.000000
    10  H    2.106940   2.256352   2.593301   2.140027   0.000000
    11  O    3.623171   3.978341   4.414501   1.316921   2.625608
    12  H    3.830614   4.141455   4.510181   1.916170   2.319901
    13  O    2.654823   3.095115   3.538278   1.200477   3.153881
    14  H    5.023366   5.464103   5.672077   4.255522   6.175668
    15  C    5.539443   6.036019   6.044964   5.089552   6.904682
    16  N    4.069069   4.395301   4.417333   4.699297   5.913744
    17  H    6.282208   6.659039   6.807650   5.923475   7.713081
    18  H    4.549159   4.705889   5.039133   4.960893   6.271340
    19  O    3.002912   3.851900   3.160172   3.386159   4.514876
    20  C    4.794173   5.344895   5.093121   4.993938   6.469042
    21  H    6.194204   6.796434   6.655722   5.526824   7.419110
    22  C    4.157471   4.933776   4.323608   4.327260   5.681286
    23  H    4.382232   4.644151   4.546096   5.431301   6.380539
    24  O    5.159519   6.026311   5.217427   5.131811   6.485662
    25  H    5.658040   6.208004   5.827015   6.041981   7.426897
    26  H    6.002145   6.822450   6.084775   5.924537   7.379402
    27  Cu   2.022539   2.409137   2.563018   2.962029   3.855496
    28  Cl   3.060273   2.602783   3.721392   3.984117   4.504170
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957535   0.000000
    13  O    2.189185   3.001549   0.000000
    14  H    4.972548   5.891733   3.094342   0.000000
    15  C    5.892329   6.781684   3.957778   1.086688   0.000000
    16  N    5.869841   6.611951   3.694901   2.625868   2.446373
    17  H    6.719512   7.630450   4.745201   1.765167   1.084887
    18  H    6.049490   6.843372   3.871409   2.509070   2.471184
    19  O    4.506667   5.087844   2.827456   3.242927   3.312819
    20  C    6.035251   6.820232   3.974152   2.156644   1.528118
    21  H    6.192649   7.071193   4.482424   1.763322   1.085032
    22  C    5.349480   6.027439   3.559832   2.791167   2.500021
    23  H    6.664543   7.342899   4.524944   3.603696   3.275685
    24  O    5.990119   6.621046   4.493486   3.569782   3.124153
    25  H    7.093652   7.860346   5.052154   3.053522   2.156904
    26  H    6.750216   7.433868   5.180306   3.671678   2.990172
    27  Cu   4.250175   4.845310   2.279824   3.328266   3.710906
    28  Cl   5.075997   5.623532   3.382384   4.356391   4.873497
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.758906   0.000000
    18  H    1.010627   2.454217   0.000000
    19  O    2.617068   4.256270   3.458894   0.000000
    20  C    1.460980   2.150093   2.071530   2.389576   0.000000
    21  H    3.396638   1.755379   3.540671   3.681157   2.179241
    22  C    2.391054   3.438009   3.226842   1.217669   1.519856
    23  H    1.010426   3.444885   1.616396   3.120038   2.070875
    24  O    3.602916   4.061379   4.404959   2.174437   2.442126
    25  H    2.119616   2.447466   2.684284   3.156488   1.089360
    26  H    3.846421   3.781107   4.556193   2.999651   2.487290
    27  Cu   2.078916   4.344556   2.553832   2.036452   2.945653
    28  Cl   3.102204   5.106652   2.879855   4.213146   4.415301
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.723057   0.000000
    23  H    4.164105   2.913281   0.000000
    24  O    2.875521   1.303106   4.029894   0.000000
    25  H    2.550322   2.134222   2.283226   2.646673   0.000000
    26  H    2.548173   1.908230   4.230457   0.959052   2.375800
    27  Cu   4.516627   2.793404   2.567471   4.042569   3.845083
    28  Cl   5.874484   4.796510   3.367010   6.091912   5.220093
                   26         27         28
    26  H    0.000000
    27  Cu   4.691852   0.000000
    28  Cl   6.610208   2.189217   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.71D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.534003    1.916681    1.074649
      2          6           0       -2.598405    0.542240    0.409685
      3          1           0       -1.507200    2.263957    1.131645
      4          1           0       -2.948081    1.863107    2.077170
      5          1           0       -3.112472    2.649318    0.521473
      6          7           0       -1.760453   -0.427516    1.129721
      7          1           0       -2.140011   -1.362629    1.048350
      8          1           0       -1.738297   -0.204303    2.114139
      9          6           0       -2.077902    0.635753   -1.018674
     10          1           0       -3.630702    0.196699    0.386943
     11          8           0       -2.864241    1.181615   -1.923100
     12          1           0       -3.740731    1.390598   -1.599118
     13          8           0       -0.971582    0.269886   -1.307368
     14          1           0        2.015641    0.245403   -2.114119
     15          6           0        2.970681    0.417193   -1.624959
     16          7           0        2.155883   -1.006981    0.189585
     17          1           0        3.687776   -0.307562   -1.995749
     18          1           0        2.276444   -1.693085   -0.542598
     19          8           0        0.769599    1.142878    0.742188
     20          6           0        2.818716    0.259426   -0.112623
     21          1           0        3.324248    1.406807   -1.895049
     22          6           0        1.929964    1.359795    0.443498
     23          1           0        2.503574   -1.434183    1.036680
     24          8           0        2.403433    2.567287    0.569501
     25          1           0        3.795053    0.325215    0.366067
     26          1           0        3.327229    2.654171    0.326946
     27         29           0        0.105286   -0.755186    0.420978
     28         17           0       -0.334457   -2.831264   -0.116795
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6214878      0.4354416      0.3295561
 Leave Link  202 at Sat Jul 24 03:25:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1600.4796044342 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 03:25:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.50D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 03:25:29 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 03:25:29 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997994   -0.062573    0.002917    0.009194 Ang=  -7.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997242    0.059914   -0.001739   -0.043778 Ang=   8.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.63D-01
 Max alpha theta= 18.598 degrees.
 Max  beta theta= 26.433 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Leave Link  401 at Sat Jul 24 03:25:33 2021, MaxMem=  4294967296 cpu:        43.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.47104130458    
 DIIS: error= 2.43D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47104130458     IErMin= 1 ErrMin= 2.43D-02
 ErrMax= 2.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-01 BMatP= 9.39D-01
 IDIUse=3 WtCom= 7.57D-01 WtEn= 2.43D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.650 Goal=   None    Shift=    0.000
 Gap=   125.950 Goal=   None    Shift=    0.000
 GapD=  102.650 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.31D-02 MaxDP=1.57D+00              OVMax= 2.60D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.28D-03    CP:  1.05D+00
 E= -2747.47721156987     Delta-E=       -0.006170265291 Rises=F Damp=T
 DIIS: error= 1.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.47721156987     IErMin= 2 ErrMin= 1.21D-02
 ErrMax= 1.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-01 BMatP= 9.39D-01
 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
 Coeff-Com: -0.982D+00 0.198D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.862D+00 0.186D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=7.43D-03 MaxDP=9.02D-01 DE=-6.17D-03 OVMax= 1.34D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.03D-04    CP:  1.11D+00  2.11D+00
 E= -2747.48274263481     Delta-E=       -0.005531064940 Rises=F Damp=F
 DIIS: error= 1.72D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48274263481     IErMin= 3 ErrMin= 1.72D-03
 ErrMax= 1.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-03 BMatP= 2.35D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
 Coeff-Com: -0.539D+00 0.108D+01 0.463D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.529D+00 0.106D+01 0.473D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.62D-04 MaxDP=3.60D-02 DE=-5.53D-03 OVMax= 8.73D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.88D-04    CP:  1.11D+00  2.15D+00  6.53D-01
 E= -2747.48433109943     Delta-E=       -0.001588464616 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48433109943     IErMin= 4 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.48D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03
 Coeff-Com: -0.169D+00 0.337D+00 0.183D+00 0.649D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.169D+00 0.336D+00 0.182D+00 0.650D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=1.97D-02 DE=-1.59D-03 OVMax= 3.35D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  1.11D+00  2.15D+00  6.83D-01  8.65D-01
 E= -2747.48442550502     Delta-E=       -0.000094405588 Rises=F Damp=F
 DIIS: error= 3.32D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48442550502     IErMin= 5 ErrMin= 3.32D-04
 ErrMax= 3.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 1.74D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03
 Coeff-Com:  0.822D-01-0.164D+00-0.548D-01 0.239D+00 0.898D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.819D-01-0.164D+00-0.547D-01 0.238D+00 0.898D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=1.99D-02 DE=-9.44D-05 OVMax= 4.83D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  1.11D+00  2.15D+00  7.47D-01  1.18D+00  1.26D+00
 E= -2747.48453027336     Delta-E=       -0.000104768341 Rises=F Damp=F
 DIIS: error= 2.85D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48453027336     IErMin= 6 ErrMin= 2.85D-04
 ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 7.18D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
 Coeff-Com:  0.918D-01-0.183D+00-0.877D-01-0.175D+00 0.307D+00 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.916D-01-0.183D+00-0.875D-01-0.175D+00 0.306D+00 0.105D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=2.82D-02 DE=-1.05D-04 OVMax= 6.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.21D-05    CP:  1.11D+00  2.13D+00  7.90D-01  1.21D+00  2.25D+00
                    CP:  1.86D+00
 E= -2747.48463500201     Delta-E=       -0.000104728649 Rises=F Damp=F
 DIIS: error= 2.39D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48463500201     IErMin= 7 ErrMin= 2.39D-04
 ErrMax= 2.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 4.82D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
 Coeff-Com: -0.592D-01 0.119D+00 0.209D-01-0.487D+00-0.110D+01 0.961D+00
 Coeff-Com:  0.155D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.591D-01 0.118D+00 0.208D-01-0.486D+00-0.110D+01 0.958D+00
 Coeff:      0.155D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.80D-04 MaxDP=6.96D-02 DE=-1.05D-04 OVMax= 1.42D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  1.11D+00  2.09D+00  8.88D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00
 E= -2747.48479235877     Delta-E=       -0.000157356762 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48479235877     IErMin= 8 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 3.59D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.918D-01 0.183D+00 0.611D-01-0.221D+00-0.934D+00 0.384D-01
 Coeff-Com:  0.988D+00 0.977D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.917D-01 0.183D+00 0.611D-01-0.221D+00-0.933D+00 0.384D-01
 Coeff:      0.986D+00 0.977D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=4.59D-04 MaxDP=5.98D-02 DE=-1.57D-04 OVMax= 1.13D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.10D+00  2.05D+00  9.55D-01  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00
 E= -2747.48484468814     Delta-E=       -0.000052329372 Rises=F Damp=F
 DIIS: error= 3.97D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48484468814     IErMin= 9 ErrMin= 3.97D-05
 ErrMax= 3.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-01 0.349D-01 0.152D-01 0.497D-01-0.453D-01-0.196D+00
 Coeff-Com: -0.397D-01 0.287D+00 0.912D+00
 Coeff:     -0.175D-01 0.349D-01 0.152D-01 0.497D-01-0.453D-01-0.196D+00
 Coeff:     -0.397D-01 0.287D+00 0.912D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=2.06D-02 DE=-5.23D-05 OVMax= 2.23D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.72D-05    CP:  1.10D+00  2.04D+00  9.69D-01  1.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.09D+00
 E= -2747.48484922454     Delta-E=       -0.000004536401 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48484922454     IErMin=10 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-07 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-01-0.330D-01-0.112D-01 0.513D-01 0.140D+00 0.825D-01
 Coeff-Com: -0.304D+00-0.136D+00-0.267D-01 0.122D+01
 Coeff:      0.165D-01-0.330D-01-0.112D-01 0.513D-01 0.140D+00 0.825D-01
 Coeff:     -0.304D+00-0.136D+00-0.267D-01 0.122D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.56D-02 DE=-4.54D-06 OVMax= 1.02D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  1.10D+00  2.03D+00  9.77D-01  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  9.83D-01  1.70D+00
 E= -2747.48485058326     Delta-E=       -0.000001358720 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48485058326     IErMin=11 ErrMin= 2.39D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 8.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-02-0.182D-01-0.669D-02 0.126D-01 0.445D-01 0.987D-01
 Coeff-Com: -0.148D+00-0.731D-01-0.173D+00 0.571D+00 0.684D+00
 Coeff:      0.911D-02-0.182D-01-0.669D-02 0.126D-01 0.445D-01 0.987D-01
 Coeff:     -0.148D+00-0.731D-01-0.173D+00 0.571D+00 0.684D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=3.97D-03 DE=-1.36D-06 OVMax= 2.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.30D-06    CP:  1.10D+00  2.03D+00  9.79D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  9.45D-01  1.80D+00
                    CP:  1.42D+00
 E= -2747.48485091600     Delta-E=       -0.000000332737 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48485091600     IErMin=12 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 4.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-02 0.714D-02 0.249D-02-0.118D-01-0.397D-01 0.136D-02
 Coeff-Com:  0.505D-01 0.398D-01-0.585D-02-0.277D+00 0.111D+00 0.113D+01
 Coeff:     -0.357D-02 0.714D-02 0.249D-02-0.118D-01-0.397D-01 0.136D-02
 Coeff:      0.505D-01 0.398D-01-0.585D-02-0.277D+00 0.111D+00 0.113D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=1.72D-03 DE=-3.33D-07 OVMax= 2.95D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.88D-06    CP:  1.10D+00  2.03D+00  9.79D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  9.38D-01  1.82D+00
                    CP:  1.77D+00  1.97D+00
 E= -2747.48485120600     Delta-E=       -0.000000290000 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48485120600     IErMin=13 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-02 0.752D-02 0.297D-02-0.405D-02-0.102D-01-0.567D-01
 Coeff-Com:  0.767D-01 0.230D-01 0.775D-01-0.383D+00-0.352D+00 0.352D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.376D-02 0.752D-02 0.297D-02-0.405D-02-0.102D-01-0.567D-01
 Coeff:      0.767D-01 0.230D-01 0.775D-01-0.383D+00-0.352D+00 0.352D+00
 Coeff:      0.127D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.85D-05 MaxDP=3.65D-03 DE=-2.90D-07 OVMax= 3.85D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.85D-06    CP:  1.10D+00  2.03D+00  9.79D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  9.10D-01  1.94D+00
                    CP:  2.19D+00  2.63D+00  1.86D+00
 E= -2747.48485150330     Delta-E=       -0.000000297305 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48485150330     IErMin=14 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 9.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-02-0.393D-02-0.133D-02 0.648D-02 0.318D-01-0.251D-01
 Coeff-Com: -0.270D-02-0.325D-01 0.158D-01 0.649D-01-0.185D+00-0.704D+00
 Coeff-Com:  0.480D+00 0.135D+01
 Coeff:      0.197D-02-0.393D-02-0.133D-02 0.648D-02 0.318D-01-0.251D-01
 Coeff:     -0.270D-02-0.325D-01 0.158D-01 0.649D-01-0.185D+00-0.704D+00
 Coeff:      0.480D+00 0.135D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.85D-05 MaxDP=3.33D-03 DE=-2.97D-07 OVMax= 4.50D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.49D-06    CP:  1.10D+00  2.03D+00  9.80D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.03D-01  2.07D+00
                    CP:  2.39D+00  2.81D+00  2.68D+00  2.34D+00
 E= -2747.48485171575     Delta-E=       -0.000000212453 Rises=F Damp=F
 DIIS: error= 7.56D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48485171575     IErMin=15 ErrMin= 7.56D-06
 ErrMax= 7.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 5.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-02-0.567D-02-0.211D-02 0.502D-02 0.204D-01 0.143D-01
 Coeff-Com: -0.400D-01-0.282D-01-0.260D-01 0.261D+00 0.146D+00-0.454D+00
 Coeff-Com: -0.557D+00 0.374D+00 0.129D+01
 Coeff:      0.284D-02-0.567D-02-0.211D-02 0.502D-02 0.204D-01 0.143D-01
 Coeff:     -0.400D-01-0.282D-01-0.260D-01 0.261D+00 0.146D+00-0.454D+00
 Coeff:     -0.557D+00 0.374D+00 0.129D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.59D-03 DE=-2.12D-07 OVMax= 3.26D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.13D-06    CP:  1.10D+00  2.03D+00  9.81D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.39D-01  2.13D+00
                    CP:  2.24D+00  2.47D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.48485179290     Delta-E=       -0.000000077149 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48485179290     IErMin=16 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03 0.269D-03 0.876D-04-0.105D-02-0.361D-02 0.199D-02
 Coeff-Com:  0.631D-03 0.981D-03-0.213D-03 0.318D-01 0.770D-01 0.110D+00
 Coeff-Com: -0.227D+00-0.344D+00 0.192D+00 0.116D+01
 Coeff:     -0.135D-03 0.269D-03 0.876D-04-0.105D-02-0.361D-02 0.199D-02
 Coeff:      0.631D-03 0.981D-03-0.213D-03 0.318D-01 0.770D-01 0.110D+00
 Coeff:     -0.227D+00-0.344D+00 0.192D+00 0.116D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.69D-03 DE=-7.71D-08 OVMax= 1.33D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.10D+00  2.03D+00  9.83D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.72D-01  2.17D+00
                    CP:  2.02D+00  1.95D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.90D+00
 E= -2747.48485180539     Delta-E=       -0.000000012490 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48485180539     IErMin=17 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 5.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-03 0.107D-02 0.381D-03-0.150D-02-0.392D-02-0.438D-02
 Coeff-Com:  0.118D-01 0.293D-02 0.232D-02-0.498D-01-0.920D-02 0.132D+00
 Coeff-Com:  0.681D-01-0.170D+00-0.263D+00 0.313D+00 0.971D+00
 Coeff:     -0.537D-03 0.107D-02 0.381D-03-0.150D-02-0.392D-02-0.438D-02
 Coeff:      0.118D-01 0.293D-02 0.232D-02-0.498D-01-0.920D-02 0.132D+00
 Coeff:      0.681D-01-0.170D+00-0.263D+00 0.313D+00 0.971D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.11D-06 MaxDP=8.59D-04 DE=-1.25D-08 OVMax= 4.56D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.16D-07    CP:  1.10D+00  2.03D+00  9.84D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.84D-01  2.19D+00
                    CP:  1.93D+00  1.70D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  2.20D+00  1.49D+00
 E= -2747.48485180671     Delta-E=       -0.000000001320 Rises=F Damp=F
 DIIS: error= 4.64D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48485180671     IErMin=18 ErrMin= 4.64D-07
 ErrMax= 4.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-05-0.979D-05-0.517D-05 0.423D-04 0.404D-03-0.499D-03
 Coeff-Com:  0.108D-02-0.679D-03-0.141D-02-0.898D-02-0.874D-02 0.280D-03
 Coeff-Com:  0.332D-01 0.274D-01-0.476D-01-0.107D+00 0.108D+00 0.100D+01
 Coeff:      0.494D-05-0.979D-05-0.517D-05 0.423D-04 0.404D-03-0.499D-03
 Coeff:      0.108D-02-0.679D-03-0.141D-02-0.898D-02-0.874D-02 0.280D-03
 Coeff:      0.332D-01 0.274D-01-0.476D-01-0.107D+00 0.108D+00 0.100D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.85D-07 MaxDP=9.18D-05 DE=-1.32D-09 OVMax= 1.09D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  1.10D+00  2.03D+00  9.84D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.87D-01  2.20D+00
                    CP:  1.91D+00  1.66D+00  2.98D+00  3.00D+00  2.74D+00
                    CP:  2.24D+00  1.52D+00  1.27D+00
 E= -2747.48485180688     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 3.96D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48485180688     IErMin=19 ErrMin= 3.96D-07
 ErrMax= 3.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-04-0.162D-03-0.565D-04 0.303D-03 0.447D-03 0.111D-02
 Coeff-Com: -0.262D-02 0.867D-04 0.152D-03 0.947D-02-0.431D-03-0.307D-01
 Coeff-Com: -0.105D-01 0.411D-01 0.603D-01-0.863D-01-0.232D+00 0.933D-01
 Coeff-Com:  0.116D+01
 Coeff:      0.809D-04-0.162D-03-0.565D-04 0.303D-03 0.447D-03 0.111D-02
 Coeff:     -0.262D-02 0.867D-04 0.152D-03 0.947D-02-0.431D-03-0.307D-01
 Coeff:     -0.105D-01 0.411D-01 0.603D-01-0.863D-01-0.232D+00 0.933D-01
 Coeff:      0.116D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=1.67D-05 DE=-1.65D-10 OVMax= 1.14D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.10D+00  2.03D+00  9.84D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  9.87D-01  2.20D+00
                    CP:  1.91D+00  1.66D+00  2.98D+00  3.00D+00  2.75D+00
                    CP:  2.25D+00  1.54D+00  1.35D+00  1.36D+00
 E= -2747.48485180711     Delta-E=       -0.000000000231 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180711     IErMin=20 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 9.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-04-0.819D-04-0.240D-04 0.145D-03 0.198D-03 0.499D-03
 Coeff-Com: -0.166D-02 0.202D-03 0.108D-02 0.846D-02 0.399D-02-0.107D-01
 Coeff-Com: -0.190D-01-0.121D-02 0.408D-01 0.258D-01-0.123D+00-0.519D+00
 Coeff-Com:  0.317D+00 0.128D+01
 Coeff:      0.410D-04-0.819D-04-0.240D-04 0.145D-03 0.198D-03 0.499D-03
 Coeff:     -0.166D-02 0.202D-03 0.108D-02 0.846D-02 0.399D-02-0.107D-01
 Coeff:     -0.190D-01-0.121D-02 0.408D-01 0.258D-01-0.123D+00-0.519D+00
 Coeff:      0.317D+00 0.128D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=4.21D-05 DE=-2.31D-10 OVMax= 1.45D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48485180726     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180726     IErMin=20 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 5.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-07-0.134D-05-0.139D-03 0.139D-03-0.743D-03 0.137D-02
 Coeff-Com: -0.580D-03-0.289D-03-0.423D-02 0.200D-02 0.217D-01 0.288D-02
 Coeff-Com: -0.327D-01-0.414D-01 0.777D-01 0.169D+00-0.232D+00-0.947D+00
 Coeff-Com:  0.362D+00 0.162D+01
 Coeff:      0.999D-07-0.134D-05-0.139D-03 0.139D-03-0.743D-03 0.137D-02
 Coeff:     -0.580D-03-0.289D-03-0.423D-02 0.200D-02 0.217D-01 0.288D-02
 Coeff:     -0.327D-01-0.414D-01 0.777D-01 0.169D+00-0.232D+00-0.947D+00
 Coeff:      0.362D+00 0.162D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.62D-07 MaxDP=1.27D-04 DE=-1.55D-10 OVMax= 2.12D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.77D-07    CP:  1.00D+00
 E= -2747.48485180745     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180745     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.674D-05-0.350D-04-0.996D-04 0.464D-04 0.392D-03 0.156D-04
 Coeff-Com: -0.641D-03-0.330D-02-0.148D-02 0.477D-02 0.602D-02 0.444D-03
 Coeff-Com: -0.158D-01-0.588D-02 0.563D-01 0.203D+00-0.170D+00-0.545D+00
 Coeff-Com:  0.636D-01 0.141D+01
 Coeff:     -0.674D-05-0.350D-04-0.996D-04 0.464D-04 0.392D-03 0.156D-04
 Coeff:     -0.641D-03-0.330D-02-0.148D-02 0.477D-02 0.602D-02 0.444D-03
 Coeff:     -0.158D-01-0.588D-02 0.563D-01 0.203D+00-0.170D+00-0.545D+00
 Coeff:      0.636D-01 0.141D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.92D-07 MaxDP=5.34D-05 DE=-1.91D-10 OVMax= 1.34D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.71D+00
 E= -2747.48485180749     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180749     IErMin=20 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-04-0.281D-04 0.184D-03-0.331D-03 0.162D-03 0.664D-04
 Coeff-Com:  0.436D-03-0.127D-02-0.568D-02 0.148D-02 0.104D-01 0.757D-02
 Coeff-Com: -0.263D-01-0.351D-01 0.120D+00 0.226D+00-0.224D+00-0.452D+00
 Coeff-Com:  0.291D+00 0.109D+01
 Coeff:      0.471D-04-0.281D-04 0.184D-03-0.331D-03 0.162D-03 0.664D-04
 Coeff:      0.436D-03-0.127D-02-0.568D-02 0.148D-02 0.104D-01 0.757D-02
 Coeff:     -0.263D-01-0.351D-01 0.120D+00 0.226D+00-0.224D+00-0.452D+00
 Coeff:      0.291D+00 0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.99D-05 DE=-3.55D-11 OVMax= 5.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.26D-08    CP:  1.00D+00  1.96D+00  1.26D+00
 E= -2747.48485180744     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48485180749     IErMin=20 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 3.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-05 0.168D-04-0.135D-03 0.308D-04 0.240D-03 0.123D-02
 Coeff-Com:  0.261D-03-0.295D-02-0.175D-02 0.207D-02 0.727D-02-0.410D-02
 Coeff-Com: -0.273D-01-0.427D-01 0.106D+00 0.137D+00-0.115D+00-0.418D+00
 Coeff-Com:  0.195D+00 0.116D+01
 Coeff:      0.577D-05 0.168D-04-0.135D-03 0.308D-04 0.240D-03 0.123D-02
 Coeff:      0.261D-03-0.295D-02-0.175D-02 0.207D-02 0.727D-02-0.410D-02
 Coeff:     -0.273D-01-0.427D-01 0.106D+00 0.137D+00-0.115D+00-0.418D+00
 Coeff:      0.195D+00 0.116D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.86D-08 MaxDP=8.39D-06 DE= 5.00D-11 OVMax= 2.90D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  2.02D+00  1.20D+00  1.78D+00
 E= -2747.48485180754     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180754     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04 0.145D-05-0.444D-04-0.741D-05 0.738D-03 0.967D-03
 Coeff-Com:  0.611D-03-0.252D-02-0.295D-02 0.242D-02 0.810D-02-0.473D-02
 Coeff-Com: -0.697D-01-0.143D-01 0.138D+00 0.104D+00-0.256D+00-0.378D+00
 Coeff-Com:  0.379D+00 0.109D+01
 Coeff:     -0.249D-04 0.145D-05-0.444D-04-0.741D-05 0.738D-03 0.967D-03
 Coeff:      0.611D-03-0.252D-02-0.295D-02 0.242D-02 0.810D-02-0.473D-02
 Coeff:     -0.697D-01-0.143D-01 0.138D+00 0.104D+00-0.256D+00-0.378D+00
 Coeff:      0.379D+00 0.109D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.78D-08 MaxDP=5.29D-06 DE=-1.00D-10 OVMax= 1.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  2.00D+00  1.17D+00  2.23D+00  1.97D+00
 E= -2747.48485180746     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48485180754     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 5.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-04-0.498D-04-0.124D-03-0.257D-03-0.504D-05 0.675D-03
 Coeff-Com:  0.321D-03-0.372D-03-0.171D-02 0.109D-02 0.723D-02 0.794D-02
 Coeff-Com: -0.307D-01-0.319D-01 0.455D-01 0.105D+00-0.124D+00-0.287D+00
 Coeff-Com:  0.172D+00 0.114D+01
 Coeff:      0.562D-04-0.498D-04-0.124D-03-0.257D-03-0.504D-05 0.675D-03
 Coeff:      0.321D-03-0.372D-03-0.171D-02 0.109D-02 0.723D-02 0.794D-02
 Coeff:     -0.307D-01-0.319D-01 0.455D-01 0.105D+00-0.124D+00-0.287D+00
 Coeff:      0.172D+00 0.114D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.03D-06 DE= 8.09D-11 OVMax= 8.02D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.41D-09    CP:  1.00D+00  1.99D+00  1.16D+00  2.30D+00  2.25D+00
                    CP:  1.41D+00
 E= -2747.48485180753     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48485180754     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-14 BMatP= 1.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.209D-04-0.208D-03-0.238D-03 0.345D-04 0.652D-03
 Coeff-Com:  0.348D-03-0.844D-03-0.133D-02 0.255D-02 0.152D-01-0.371D-02
 Coeff-Com: -0.297D-01-0.156D-01 0.628D-01 0.815D-01-0.130D+00-0.244D+00
 Coeff-Com:  0.120D+00 0.114D+01
 Coeff:      0.165D-04 0.209D-04-0.208D-03-0.238D-03 0.345D-04 0.652D-03
 Coeff:      0.348D-03-0.844D-03-0.133D-02 0.255D-02 0.152D-01-0.371D-02
 Coeff:     -0.297D-01-0.156D-01 0.628D-01 0.815D-01-0.130D+00-0.244D+00
 Coeff:      0.120D+00 0.114D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.54D-09 MaxDP=1.13D-06 DE=-7.46D-11 OVMax= 4.36D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.51D-09    CP:  1.00D+00  1.98D+00  1.15D+00  2.32D+00  2.39D+00
                    CP:  1.56D+00  1.31D+00
 E= -2747.48485180757     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 9.20D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48485180757     IErMin=20 ErrMin= 9.20D-09
 ErrMax= 9.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 8.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-05 0.153D-04-0.619D-04-0.139D-03 0.201D-03 0.212D-03
 Coeff-Com: -0.172D-03-0.756D-03 0.302D-03 0.450D-02 0.499D-03-0.210D-02
 Coeff-Com: -0.655D-02-0.147D-01 0.328D-01 0.843D-01-0.535D-01-0.432D+00
 Coeff-Com: -0.580D-01 0.145D+01
 Coeff:      0.996D-05 0.153D-04-0.619D-04-0.139D-03 0.201D-03 0.212D-03
 Coeff:     -0.172D-03-0.756D-03 0.302D-03 0.450D-02 0.499D-03-0.210D-02
 Coeff:     -0.655D-02-0.147D-01 0.328D-01 0.843D-01-0.535D-01-0.432D+00
 Coeff:     -0.580D-01 0.145D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=2.06D-06 DE=-3.27D-11 OVMax= 3.98D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  1.97D+00  1.16D+00  2.38D+00  2.54D+00
                    CP:  1.77D+00  1.74D+00  1.71D+00
 E= -2747.48485180755     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 6.49D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48485180757     IErMin=20 ErrMin= 6.49D-09
 ErrMax= 6.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-14 BMatP= 5.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-04 0.695D-04-0.102D-03-0.151D-03 0.343D-06 0.404D-03
 Coeff-Com: -0.225D-03-0.234D-02-0.659D-02 0.820D-02 0.212D-01-0.402D-02
 Coeff-Com: -0.643D-01 0.728D-03 0.168D+00 0.609D-01-0.457D+00-0.816D+00
 Coeff-Com:  0.960D+00 0.113D+01
 Coeff:      0.952D-04 0.695D-04-0.102D-03-0.151D-03 0.343D-06 0.404D-03
 Coeff:     -0.225D-03-0.234D-02-0.659D-02 0.820D-02 0.212D-01-0.402D-02
 Coeff:     -0.643D-01 0.728D-03 0.168D+00 0.609D-01-0.457D+00-0.816D+00
 Coeff:      0.960D+00 0.113D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.69D-06 DE= 1.82D-11 OVMax= 5.20D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.00D+00  1.95D+00  1.17D+00  2.54D+00  2.77D+00
                    CP:  2.07D+00  2.32D+00  2.40D+00  2.56D+00
 E= -2747.48485180748     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48485180757     IErMin=20 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 3.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.08D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.08D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.09D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.28D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.43D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.220D-03-0.386D-03-0.255D-02 0.234D-02 0.267D-02 0.111D-02
 Coeff-Com: -0.241D-02-0.232D-01-0.564D-02 0.714D-01 0.138D+00-0.382D+00
 Coeff-Com: -0.419D+00 0.390D+00 0.123D+01
 Coeff:      0.220D-03-0.386D-03-0.255D-02 0.234D-02 0.267D-02 0.111D-02
 Coeff:     -0.241D-02-0.232D-01-0.564D-02 0.714D-01 0.138D+00-0.382D+00
 Coeff:     -0.419D+00 0.390D+00 0.123D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.93D-09 MaxDP=1.92D-06 DE= 7.28D-11 OVMax= 3.84D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.64D-09    CP:  1.00D+00  1.94D+00  1.17D+00  2.67D+00  2.95D+00
                    CP:  2.26D+00  2.66D+00  2.82D+00  3.00D+00  1.50D+00
 E= -2747.48485180744     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 1.54D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.48485180757     IErMin=16 ErrMin= 1.54D-09
 ErrMax= 1.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-15 BMatP= 1.27D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.143D-03-0.133D-02-0.812D-03 0.306D-02 0.302D-02-0.588D-02
 Coeff-Com: -0.117D-01 0.102D-02 0.322D-01 0.619D-01-0.740D-01-0.211D+00
 Coeff-Com: -0.340D-02 0.351D+00 0.856D+00
 Coeff:      0.143D-03-0.133D-02-0.812D-03 0.306D-02 0.302D-02-0.588D-02
 Coeff:     -0.117D-01 0.102D-02 0.322D-01 0.619D-01-0.740D-01-0.211D+00
 Coeff:     -0.340D-02 0.351D+00 0.856D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.86D-09 MaxDP=4.75D-07 DE= 3.73D-11 OVMax= 1.04D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48485181     A.U. after   31 cycles
            NFock= 31  Conv=0.29D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739334323515D+03 PE=-9.709169573907D+03 EE= 2.621870794150D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Leave Link  502 at Sat Jul 24 03:30:00 2021, MaxMem=  4294967296 cpu:      4272.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14060905D+03


 **** Warning!!: The largest beta MO coefficient is  0.14447873D+03

 Leave Link  801 at Sat Jul 24 03:30:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 03:30:03 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 03:30:04 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 03:34:35 2021, MaxMem=  4294967296 cpu:      4290.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 3.13D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+01 4.94D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-01 2.25D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.18D-03 5.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.96D-05 7.69D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.16D-07 5.11D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-09 5.53D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-11 3.43D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-13 2.62D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-15 3.00D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-16 1.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 03:52:48 2021, MaxMem=  4294967296 cpu:     17444.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 03:52:50 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 03:52:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 03:56:37 2021, MaxMem=  4294967296 cpu:      3633.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.20687921D+00 2.12575801D+00 1.32462935D+00
 Polarizability= 1.37660762D+02 8.69573333D-02 1.25973273D+02
                -4.78034031D+00 2.97494196D+00 1.02703792D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000082026   -0.000253727   -0.000104056
      2        6           0.001039736   -0.001216098    0.000967609
      3        1          -0.000380026    0.000020209   -0.000035510
      4        1          -0.000037869    0.000061457    0.000054311
      5        1          -0.000141265    0.000027477    0.000016432
      6        7          -0.006108418    0.000711814   -0.005286652
      7        1          -0.000231295    0.000111758   -0.000040669
      8        1          -0.002634234   -0.000232460   -0.000577599
      9        6          -0.003637086   -0.000535153   -0.001857355
     10        1           0.000074734    0.000382117   -0.000209741
     11        8           0.001341682    0.000646078   -0.000416162
     12        1          -0.000087275    0.000031308    0.000023154
     13        8           0.004495937   -0.001689817    0.005226852
     14        1           0.000240976   -0.001326642    0.000396792
     15        6          -0.000588466   -0.001377099    0.000867897
     16        7          -0.002309954    0.001720957   -0.001213030
     17        1           0.000210286   -0.000014015   -0.000249016
     18        1           0.000053309   -0.000122955    0.000338544
     19        8           0.003850719   -0.000737869   -0.005110661
     20        6           0.000044763   -0.000413406    0.000035554
     21        1           0.000195342    0.000085483    0.000397583
     22        6          -0.001585919    0.000047548    0.001095365
     23        1           0.000249461   -0.000031766   -0.000084847
     24        8           0.000122809   -0.000092130    0.000147469
     25        1          -0.000171324    0.000369718   -0.000117080
     26        1          -0.000000883   -0.000037995   -0.000014878
     27       29           0.005733911   -0.002206757    0.007087818
     28       17           0.000178326    0.006071963   -0.001338125
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007087818 RMS     0.001995243
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 03:56:37 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.035127850 RMS     0.004967049
 Search for a local minimum.
 Step number  22 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49670D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1
 ITU=  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00264   0.00031   0.00063   0.00209   0.00227
     Eigenvalues ---    0.00277   0.00353   0.00748   0.01006   0.01153
     Eigenvalues ---    0.01328   0.02179   0.02655   0.03080   0.03198
     Eigenvalues ---    0.03291   0.04110   0.04221   0.04550   0.04665
     Eigenvalues ---    0.04774   0.04878   0.05001   0.05189   0.05626
     Eigenvalues ---    0.05773   0.05897   0.06170   0.06321   0.07105
     Eigenvalues ---    0.08062   0.09058   0.10448   0.11582   0.13223
     Eigenvalues ---    0.13938   0.14064   0.16224   0.16325   0.16523
     Eigenvalues ---    0.16578   0.16664   0.17892   0.18224   0.19136
     Eigenvalues ---    0.20577   0.20872   0.21189   0.22743   0.22934
     Eigenvalues ---    0.26561   0.27419   0.29559   0.31338   0.31866
     Eigenvalues ---    0.34191   0.34939   0.35048   0.36102   0.36329
     Eigenvalues ---    0.36388   0.36743   0.36906   0.38490   0.40553
     Eigenvalues ---    0.44555   0.46026   0.47617   0.47639   0.48167
     Eigenvalues ---    0.49996   0.51097   0.53331   0.56184   0.56639
     Eigenvalues ---    0.86216   0.94294   3.34784
 Eigenvalue     1 is  -2.64D-03 should be greater than     0.000000 Eigenvector:
                          D24       D25       D27       D26       D21
   1                    0.45288   0.37121  -0.35174  -0.32531  -0.27983
                          D17       D19       D20       D16       D18
   1                   -0.27941  -0.26988  -0.20051  -0.20010  -0.19056
 RFO step:  Lambda=-4.03700057D-03 EMin=-2.63996307D-03
 Quintic linear search produced a step of -0.01017.
 Iteration  1 RMS(Cart)=  0.17089017 RMS(Int)=  0.03654402
 Iteration  2 RMS(Cart)=  0.15106237 RMS(Int)=  0.00695588
 Iteration  3 RMS(Cart)=  0.02545395 RMS(Int)=  0.00134165
 Iteration  4 RMS(Cart)=  0.00028098 RMS(Int)=  0.00133356
 Iteration  5 RMS(Cart)=  0.00000029 RMS(Int)=  0.00133356
 ITry= 1 IFail=0 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 8.98D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88789   0.00017   0.00003   0.00182   0.00185   2.88974
    R2        2.05118  -0.00035   0.00001   0.00083   0.00084   2.05202
    R3        2.05223  -0.00002   0.00000  -0.00010  -0.00011   2.05212
    R4        2.05049   0.00005   0.00000  -0.00020  -0.00020   2.05029
    R5        2.77799  -0.00145  -0.00017   0.01209   0.01192   2.78991
    R6        2.87827   0.00826  -0.00004   0.00075   0.00071   2.87898
    R7        2.05759   0.00000   0.00002  -0.00156  -0.00154   2.05606
    R8        1.91332   0.00017  -0.00002  -0.00077  -0.00079   1.91252
    R9        1.90796   0.00086  -0.00003   0.00091   0.00089   1.90885
   R10        2.48862  -0.00126  -0.00013  -0.00510  -0.00523   2.48339
   R11        2.26857   0.01145   0.00016   0.00703   0.00718   2.27575
   R12        1.80948   0.00007   0.00001   0.00050   0.00051   1.80999
   R13        4.30824   0.00179  -0.00360  -0.02487  -0.02848   4.27977
   R14        2.05354  -0.00015   0.00000  -0.00080  -0.00172   2.05182
   R15        8.23239   0.00109  -0.00327   0.08816   0.08452   8.31690
   R16        2.05014   0.00005   0.00000   0.00043   0.00043   2.05057
   R17        2.88772   0.00122   0.00003   0.00389   0.00245   2.89018
   R18        2.05041   0.00001   0.00000   0.00024   0.00024   2.05065
   R19        9.20957  -0.00044  -0.00280   0.06154   0.05857   9.26814
   R20        1.90981   0.00021   0.00001   0.00141   0.00142   1.91122
   R21        2.76085   0.00234   0.00007   0.01137   0.01144   2.77230
   R22        1.90943   0.00011   0.00000   0.00062   0.00061   1.91004
   R23        2.30106  -0.00255  -0.00003  -0.00390  -0.00258   2.29848
   R24        3.84834   0.00210   0.00018   0.04274   0.04371   3.89204
   R25        2.87211  -0.00052  -0.00001  -0.00005   0.00048   2.87259
   R26        2.05859  -0.00007   0.00000  -0.00077  -0.00077   2.05782
   R27        2.46251   0.00012   0.00000   0.00250   0.00250   2.46502
   R28        1.81235   0.00000   0.00000  -0.00041  -0.00041   1.81194
   R29        4.13702   0.00385   0.00015   0.03505   0.03592   4.17294
    A1        1.92886   0.00027  -0.00001  -0.00404  -0.00406   1.92481
    A2        1.91904  -0.00017  -0.00004  -0.00173  -0.00178   1.91726
    A3        1.94224  -0.00010   0.00006  -0.00197  -0.00191   1.94034
    A4        1.90498  -0.00004  -0.00001  -0.00205  -0.00208   1.90291
    A5        1.89132  -0.00001   0.00000   0.00485   0.00484   1.89616
    A6        1.87618   0.00003   0.00001   0.00525   0.00526   1.88143
    A7        1.93494  -0.00414  -0.00004  -0.00127  -0.00097   1.93397
    A8        1.91605  -0.00477  -0.00011  -0.03608  -0.03613   1.87992
    A9        1.91183   0.00282  -0.00003   0.00221   0.00216   1.91399
   A10        1.88078   0.01283   0.00009   0.03919   0.03923   1.92001
   A11        1.91910  -0.00357   0.00020  -0.01648  -0.01658   1.90251
   A12        1.90063  -0.00311  -0.00012   0.01296   0.01271   1.91335
   A13        1.93501   0.00000   0.00007  -0.01562  -0.01560   1.91941
   A14        1.92222  -0.00296   0.00003  -0.00932  -0.00934   1.91287
   A15        1.86583   0.00032   0.00008   0.00896   0.00894   1.87477
   A16        2.05493  -0.01507   0.00009  -0.00413  -0.00493   2.05000
   A17        2.11969   0.03209   0.00014   0.01138   0.01061   2.13030
   A18        2.10766  -0.01704  -0.00023  -0.01036  -0.01144   2.09621
   A19        1.98741   0.00003  -0.00001   0.00173   0.00172   1.98912
   A20        1.97145   0.03513   0.00101  -0.03374  -0.03272   1.93873
   A21        1.89806   0.00029  -0.00001   0.00755   0.00631   1.90437
   A22        1.91960   0.00002   0.00010   0.00500   0.00506   1.92465
   A23        1.89496  -0.00030  -0.00007  -0.00349  -0.00247   1.89249
   A24        1.91241  -0.00016  -0.00001  -0.00153   0.00094   1.91335
   A25        1.88476  -0.00018  -0.00002  -0.00386  -0.00381   1.88096
   A26        1.67976  -0.00089  -0.00040  -0.01717  -0.01614   1.66362
   A27        1.95295   0.00033   0.00000  -0.00350  -0.00592   1.94703
   A28        1.11238  -0.00009   0.00065   0.00626   0.00725   1.11964
   A29        2.70445   0.00109   0.00023   0.02203   0.02103   2.72548
   A30        1.96545  -0.00032  -0.00002  -0.01015  -0.01021   1.95525
   A31        1.85386   0.00024   0.00005   0.00076   0.00074   1.85459
   A32        1.96469  -0.00025  -0.00008  -0.00547  -0.00559   1.95910
   A33        2.02440  -0.00139  -0.00007  -0.03551  -0.03566   1.98874
   A34        1.91700   0.00134   0.00010   0.00763   0.01016   1.92716
   A35        1.92360  -0.00088  -0.00004  -0.00916  -0.01203   1.91157
   A36        1.91720  -0.00009  -0.00003   0.00203   0.00146   1.91867
   A37        1.86146  -0.00018  -0.00004   0.00663   0.00638   1.86784
   A38        1.94773  -0.00033  -0.00004  -0.01083  -0.01151   1.93622
   A39        1.89608   0.00010   0.00006   0.00355   0.00539   1.90147
   A40        2.11533  -0.00026  -0.00006   0.00251   0.00179   2.11713
   A41        2.08012   0.00023   0.00004   0.00248   0.00292   2.08304
   A42        2.08724   0.00003   0.00002  -0.00523  -0.00495   2.08228
   A43        1.99267   0.00007   0.00000   0.00047   0.00047   1.99315
   A44        1.42487  -0.00093   0.00073   0.00350   0.00878   1.43364
   A45        1.71660   0.00071  -0.00024  -0.02307  -0.01919   1.69741
   A46        2.98748   0.00118  -0.00041   0.07172   0.06959   3.05706
   A47        0.84266  -0.00120   0.00033  -0.05033  -0.04777   0.79489
   A48        0.80610  -0.00105   0.00034  -0.04427  -0.04306   0.76305
    D1        0.99203   0.00517  -0.00005  -0.00258  -0.00258   0.98946
    D2       -1.08398  -0.00512  -0.00007  -0.02740  -0.02745  -1.11143
    D3        3.11301  -0.00012   0.00016  -0.02258  -0.02249   3.09052
    D4       -1.11212   0.00515   0.00000   0.00369   0.00374  -1.10838
    D5        3.09505  -0.00514  -0.00002  -0.02113  -0.02113   3.07392
    D6        1.00886  -0.00014   0.00021  -0.01630  -0.01617   0.99268
    D7        3.09427   0.00528  -0.00002  -0.00048  -0.00045   3.09382
    D8        1.01826  -0.00501  -0.00004  -0.02530  -0.02532   0.99293
    D9       -1.06794   0.00000   0.00019  -0.02048  -0.02037  -1.08830
   D10        2.61434  -0.00063   0.00061  -0.10223  -0.10158   2.51276
   D11        0.55288   0.00083   0.00045  -0.09778  -0.09735   0.45553
   D12       -1.57168  -0.00087   0.00051  -0.12254  -0.12189  -1.69356
   D13        2.65005   0.00059   0.00035  -0.11810  -0.11766   2.53239
   D14        0.49764   0.00092   0.00053  -0.09318  -0.09276   0.40488
   D15       -1.56382   0.00238   0.00037  -0.08874  -0.08853  -1.65235
   D16       -1.32046   0.00025   0.00010  -0.16632  -0.16623  -1.48669
   D17        1.77569  -0.00072   0.00011  -0.24447  -0.24460   1.53109
   D18        2.85368   0.00025   0.00016  -0.16748  -0.16685   2.68684
   D19       -0.33336  -0.00072   0.00016  -0.24563  -0.24522  -0.57858
   D20        0.77257  -0.00108  -0.00006  -0.17742  -0.17761   0.59496
   D21       -2.41447  -0.00205  -0.00006  -0.25557  -0.25598  -2.67045
   D22       -0.10329   0.00014   0.00008  -0.07096  -0.07048  -0.17377
   D23        3.08342  -0.00024   0.00006   0.00603   0.00569   3.08911
   D24        0.11201   0.00078   0.00009   0.44810   0.44815   0.56016
   D25       -3.07639  -0.00012   0.00010   0.36779   0.36794  -2.70845
   D26       -1.60961   0.00080  -0.00042  -0.31354  -0.31461  -1.92422
   D27        1.68776  -0.00038  -0.00008  -0.38635  -0.38578   1.30197
   D28        0.88679  -0.00016   0.00032   0.03241   0.03306   0.91985
   D29       -1.15917  -0.00022   0.00034   0.02520   0.02642  -1.13275
   D30        3.03542   0.00026   0.00032   0.02525   0.02635   3.06177
   D31       -1.19878  -0.00043   0.00028   0.02101   0.02156  -1.17722
   D32        3.03845  -0.00049   0.00030   0.01380   0.01492   3.05337
   D33        0.94985  -0.00001   0.00027   0.01385   0.01485   0.96471
   D34        2.99444  -0.00031   0.00031   0.02910   0.02946   3.02390
   D35        0.94849  -0.00037   0.00033   0.02189   0.02282   0.97130
   D36       -1.14011   0.00011   0.00030   0.02194   0.02275  -1.11736
   D37        0.32525  -0.00143   0.00007   0.00394   0.00486   0.33011
   D38       -1.72070  -0.00149   0.00009  -0.00327  -0.00178  -1.72248
   D39        2.47388  -0.00101   0.00006  -0.00321  -0.00185   2.47204
   D40        2.73911   0.00017  -0.00029   0.01954   0.01518   2.75429
   D41        0.84066  -0.00009  -0.00043   0.01326   0.00680   0.84746
   D42       -0.65634   0.00000  -0.00175   0.02254   0.01938  -0.63696
   D43        0.43018   0.00030   0.00042   0.02427   0.02555   0.45573
   D44        2.51457  -0.00013   0.00041   0.02135   0.02049   2.53506
   D45       -1.70038  -0.00029   0.00043   0.02370   0.02448  -1.67590
   D46        2.52544   0.00020   0.00041   0.01399   0.01529   2.54073
   D47       -1.67336  -0.00022   0.00040   0.01107   0.01024  -1.66312
   D48        0.39488  -0.00039   0.00042   0.01342   0.01423   0.40910
   D49       -0.01711  -0.00031  -0.00027  -0.02468  -0.02254  -0.03965
   D50        3.09075  -0.00031  -0.00021  -0.03288  -0.03008   3.06067
   D51       -1.85315   0.00178  -0.00472   0.30101   0.29161  -1.56154
   D52       -0.27184   0.00028  -0.00218   0.16753   0.16170  -0.11014
   D53        1.79304   0.00054  -0.00027  -0.00381  -0.00150   1.79154
   D54       -1.31468   0.00053  -0.00032   0.00427   0.00588  -1.30880
   D55       -0.28706  -0.00047  -0.00034  -0.01183  -0.01078  -0.29784
   D56        2.88840  -0.00048  -0.00040  -0.00375  -0.00339   2.88501
   D57       -2.38879  -0.00004  -0.00029  -0.00466  -0.00367  -2.39246
   D58        0.78668  -0.00004  -0.00035   0.00343   0.00371   0.79039
   D59        3.12633   0.00000  -0.00004  -0.00313  -0.00347   3.12286
   D60       -0.04845   0.00000   0.00002  -0.01105  -0.01072  -0.05917
   D61        1.13219  -0.00258   0.00471  -0.28820  -0.28594   0.84624
   D62        1.41131  -0.00216   0.00468  -0.27479  -0.27271   1.13860
   D63       -0.42644  -0.00112   0.00213  -0.16742  -0.16759  -0.59403
   D64       -0.14732  -0.00070   0.00211  -0.15401  -0.15436  -0.30168
         Item               Value     Threshold  Converged?
 Maximum Force            0.035128     0.000450     NO 
 RMS     Force            0.004967     0.000300     NO 
 Maximum Displacement     1.064865     0.001800     NO 
 RMS     Displacement     0.315921     0.001200     NO 
 Predicted change in Energy=-4.278560D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 03:56:39 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.922315   -1.180066   -1.122579
      2          6           0       -2.833101    0.180551   -0.430363
      3          1           0       -1.939254   -1.497227   -1.457450
      4          1           0       -3.584566   -1.114512   -1.980706
      5          1           0       -3.320880   -1.935014   -0.452984
      6          7           0       -2.229535    1.186451   -1.326745
      7          1           0       -2.667642    2.086990   -1.180578
      8          1           0       -2.391649    0.923918   -2.288584
      9          6           0       -1.973961    0.010893    0.816279
     10          1           0       -3.829317    0.512307   -0.145271
     11          8           0       -2.570240   -0.404728    1.911135
     12          1           0       -3.526164   -0.417826    1.852574
     13          8           0       -0.775246    0.122608    0.786508
     14          1           0        1.574155   -0.170974    1.334694
     15          6           0        2.567938   -0.144537    0.898103
     16          7           0        1.860151    1.816380   -0.409814
     17          1           0        3.226599    0.422160    1.548100
     18          1           0        1.937922    2.229600    0.510014
     19          8           0        0.557806   -0.057063   -1.720721
     20          6           0        2.522522    0.509474   -0.483678
     21          1           0        2.947067   -1.159993    0.846328
     22          6           0        1.700419   -0.353297   -1.427340
     23          1           0        2.258977    2.484548   -1.054878
     24          8           0        2.215095   -1.456745   -1.895373
     25          1           0        3.531433    0.606507   -0.881796
     26          1           0        3.124056   -1.609484   -1.631121
     27         29           0       -0.136558    1.634918   -0.773655
     28         17           0       -0.722599    3.449249    0.340350
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529183   0.000000
     3  H    1.085881   2.160742   0.000000
     4  H    1.085936   2.155331   1.768423   0.000000
     5  H    1.084969   2.171187   1.763377   1.754050   0.000000
     6  N    2.474274   1.476356   2.702494   2.749219   3.420239
     7  H    3.277480   2.055409   3.667944   3.424991   4.139158
     8  H    2.463316   2.049503   2.599498   2.381814   3.522271
     9  C    2.465142   1.523490   2.728639   3.418144   2.685474
    10  H    2.154509   1.088019   3.054894   2.464805   2.518447
    11  O    3.150956   2.427810   3.597091   4.084003   2.914497
    12  H    3.130044   2.459714   3.826179   3.896513   2.767597
    13  O    3.154596   2.391422   3.002353   4.132822   3.500056
    14  H    5.222519   4.760557   4.679643   6.204398   5.501727
    15  C    5.941242   5.571511   5.262432   6.861611   6.301541
    16  N    5.688471   4.970209   5.149079   6.379873   6.396710
    17  H    6.892663   6.379080   6.277214   7.823414   7.240862
    18  H    6.157360   5.276890   5.726486   6.919873   6.776899
    19  O    3.705423   3.635896   2.894598   4.283111   4.492000
    20  C    5.736636   5.365979   4.988239   6.494224   6.334178
    21  H    6.190852   6.069378   5.412694   7.117333   6.447948
    22  C    4.705964   4.672447   3.815325   5.368121   5.353936
    23  H    6.346634   5.623849   5.800150   6.925127   7.143501
    24  O    5.202571   5.505568   4.177564   5.810377   5.740753
    25  H    6.700797   6.394726   5.889439   7.403172   7.321024
    26  H    6.082896   6.335122   5.067532   6.735935   6.559815
    27  Cu   3.975717   3.082917   3.677992   4.572209   4.794492
    28  Cl   5.330053   3.966434   5.401848   5.865669   6.030815
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012064   0.000000
     8  H    1.010118   1.629903   0.000000
     9  C    2.457602   2.962905   3.263166   0.000000
    10  H    2.099917   2.213814   2.613447   2.149032   0.000000
    11  O    3.623783   3.972007   4.408497   1.314154   2.579735
    12  H    3.789857   4.026310   4.498510   1.914952   2.224507
    13  O    2.777149   3.362943   3.565256   1.204277   3.216741
    14  H    4.836726   5.423821   5.482202   3.590399   5.643995
    15  C    5.453185   6.059037   5.991167   4.545295   6.514979
    16  N    4.238290   4.600893   4.733294   4.411746   5.842999
    17  H    6.214360   6.705179   6.821775   5.267877   7.256830
    18  H    4.672209   4.908121   5.318095   4.507692   6.053060
    19  O    3.077469   3.910528   3.159759   3.584806   4.696070
    20  C    4.873510   5.469189   5.251526   4.707104   6.360848
    21  H    6.084838   6.795308   6.532400   5.058498   7.049769
    22  C    4.222023   5.009575   4.372418   4.320594   5.742033
    23  H    4.680353   4.944231   5.058252   5.247662   6.464088
    24  O    5.202361   6.075369   5.200410   5.201462   6.593553
    25  H    5.807156   6.380410   6.096122   5.792027   7.398107
    26  H    6.047382   6.885541   6.105194   5.882616   7.420185
    27  Cu   2.210788   2.603141   2.808196   2.922567   3.910446
    28  Cl   3.189093   2.819958   4.009279   3.689811   4.302691
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957805   0.000000
    13  O    2.182859   2.999352   0.000000
    14  H    4.190817   5.132484   2.430306   0.000000
    15  C    5.243550   6.174446   3.355697   1.085778   0.000000
    16  N    5.472522   6.254795   3.353412   2.659826   2.461058
    17  H    5.866761   6.811614   4.084669   1.768593   1.085115
    18  H    5.406141   6.218325   3.446324   2.564211   2.486777
    19  O    4.805823   5.438511   2.845261   3.222034   3.302503
    20  C    5.701502   6.550157   3.555041   2.160760   1.529416
    21  H    5.669650   6.592880   3.937545   1.761121   1.085159
    22  C    5.420940   6.170832   3.355075   2.770923   2.490755
    23  H    6.361328   7.095414   4.263329   3.637421   3.289633
    24  O    6.204489   6.934588   4.316130   3.535158   3.106428
    25  H    6.786272   7.637782   4.643801   3.057489   2.158803
    26  H    6.813518   7.601421   4.904042   3.642466   2.975284
    27  Cu   4.158253   4.753974   2.264755   3.260816   3.643560
    28  Cl   4.553492   5.010096   3.356839   4.401115   4.904490
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.764861   0.000000
    18  H    1.011376   2.450541   0.000000
    19  O    2.631419   4.247035   3.479903   0.000000
    20  C    1.467035   2.152085   2.070752   2.389843   0.000000
    21  H    3.408530   1.753234   3.552580   3.676244   2.176299
    22  C    2.401744   3.432755   3.237454   1.216302   1.520108
    23  H    1.010751   3.459080   1.617702   3.130034   2.072835
    24  O    3.611955   4.051041   4.410425   2.176286   2.439961
    25  H    2.116541   2.455872   2.666617   3.160154   1.088951
    26  H    3.850402   3.774326   4.553014   3.000613   2.483637
    27  Cu   2.037684   4.262881   2.510959   2.059581   2.901967
    28  Cl   3.146364   5.120361   2.931672   4.263997   4.455570
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.715595   0.000000
    23  H    4.167821   2.916176   0.000000
    24  O    2.853203   1.304432   4.030155   0.000000
    25  H    2.539374   2.138096   2.275114   2.648979   0.000000
    26  H    2.524108   1.909522   4.223923   0.958837   2.374460
    27  Cu   4.465939   2.784742   2.557253   4.043130   3.810968
    28  Cl   5.913339   4.843047   3.430321   6.139811   5.260382
                   26         27         28
    26  H    0.000000
    27  Cu   4.678995   0.000000
    28  Cl   6.653889   2.208223   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.48D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.398075    2.302417    0.762014
      2          6           0       -2.516752    0.833627    0.353391
      3          1           0       -1.353782    2.580239    0.868811
      4          1           0       -2.906017    2.464172    1.708105
      5          1           0       -2.856246    2.952690    0.024192
      6          7           0       -1.834272   -0.039035    1.329255
      7          1           0       -2.347994   -0.904232    1.437859
      8          1           0       -1.811638    0.414451    2.231573
      9          6           0       -1.875250    0.681346   -1.020038
     10          1           0       -3.566371    0.552194    0.299723
     11          8           0       -2.622620    0.939029   -2.069819
     12          1           0       -3.551448    1.055463   -1.867056
     13          8           0       -0.698929    0.461656   -1.155269
     14          1           0        1.535448    0.417711   -2.110263
     15          6           0        2.585632    0.377858   -1.837427
     16          7           0        1.988171   -1.223583   -0.066768
     17          1           0        3.085087   -0.362239   -2.454093
     18          1           0        1.880138   -1.808250   -0.884921
     19          8           0        1.053480    0.980469    1.025420
     20          6           0        2.736094    0.003413   -0.362210
     21          1           0        3.032568    1.343295   -2.051320
     22          6           0        2.145429    1.104023    0.504104
     23          1           0        2.447972   -1.793693    0.629778
     24          8           0        2.802731    2.220746    0.653864
     25          1           0        3.790003   -0.114146   -0.114681
     26          1           0        3.660755    2.232183    0.226042
     27         29           0        0.099434   -0.784271    0.559198
     28         17           0       -0.784654   -2.710528   -0.060615
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6227592      0.4334556      0.3437271
 Leave Link  202 at Sat Jul 24 03:56:39 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1599.5417010492 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 03:56:39 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 03:56:40 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 03:56:40 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998475    0.018507   -0.007042    0.051528 Ang=   6.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04520416775    
 Leave Link  401 at Sat Jul 24 03:56:53 2021, MaxMem=  4294967296 cpu:       180.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.20606516671    
 DIIS: error= 1.83D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.20606516671     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 1.83D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00
 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.83D-02 MaxDP=1.49D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.46D-02    CP:  1.77D+00
 E= -2744.99029361687     Delta-E=        2.215771549847 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.86D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.20606516671     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 6.86D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D+01 BMatP= 1.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D+00 0.593D-01
 Coeff:      0.941D+00 0.593D-01
 Gap=     0.024 Goal=   None    Shift=    0.000
 Gap=     0.482 Goal=   None    Shift=    0.000
 RMSDP=1.77D-01 MaxDP=2.83D+01 DE= 2.22D+00 OVMax= 6.78D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.78D-02    CP:  1.12D+00  1.18D-01
 E= -2747.43499477538     Delta-E=       -2.444701158516 Rises=F Damp=F
 DIIS: error= 1.24D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.43499477538     IErMin= 3 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.83D-01 BMatP= 1.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-01 0.105D+00 0.874D+00
 Coeff:      0.214D-01 0.105D+00 0.874D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=9.71D-03 MaxDP=1.06D+00 DE=-2.44D+00 OVMax= 3.66D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.68D-03    CP:  1.07D+00  1.23D-01  6.63D-01
 E= -2747.47935744556     Delta-E=       -0.044362670176 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47935744556     IErMin= 4 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-02 BMatP= 3.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-01 0.163D-01 0.143D+00 0.856D+00
 Coeff:     -0.155D-01 0.163D-01 0.143D+00 0.856D+00
 Gap=     0.303 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.85D-03 MaxDP=6.46D-01 DE=-4.44D-02 OVMax= 1.75D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  1.04D+00  1.10D-01  5.87D-01  1.11D+00
 E= -2747.48189445525     Delta-E=       -0.002537009693 Rises=F Damp=F
 DIIS: error= 9.33D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48189445525     IErMin= 5 ErrMin= 9.33D-04
 ErrMax= 9.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.53D-03 BMatP= 1.24D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-02-0.834D-03 0.204D-01 0.405D+00 0.582D+00
 Coeff:     -0.671D-02-0.834D-03 0.204D-01 0.405D+00 0.582D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.20D-03 MaxDP=2.02D-01 DE=-2.54D-03 OVMax= 8.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.01D-04    CP:  1.05D+00  1.11D-01  5.86D-01  1.10D+00  9.11D-01
 E= -2747.48321630303     Delta-E=       -0.001321847781 Rises=F Damp=F
 DIIS: error= 5.32D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48321630303     IErMin= 6 ErrMin= 5.32D-04
 ErrMax= 5.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.68D-04 BMatP= 6.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-02-0.178D-02 0.183D-01 0.747D-01 0.198D+00 0.714D+00
 Coeff:     -0.317D-02-0.178D-02 0.183D-01 0.747D-01 0.198D+00 0.714D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=4.35D-04 MaxDP=6.28D-02 DE=-1.32D-03 OVMax= 5.82D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.45D-04    CP:  1.05D+00  1.11D-01  5.97D-01  1.07D+00  8.93D-01
                    CP:  1.29D+00
 E= -2747.48343692024     Delta-E=       -0.000220617205 Rises=F Damp=F
 DIIS: error= 3.93D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48343692024     IErMin= 7 ErrMin= 3.93D-04
 ErrMax= 3.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-04 BMatP= 8.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-03-0.699D-03 0.136D-01-0.763D-01-0.895D-01 0.250D+00
 Coeff-Com:  0.903D+00
 Coeff:     -0.625D-03-0.699D-03 0.136D-01-0.763D-01-0.895D-01 0.250D+00
 Coeff:      0.903D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=4.61D-04 MaxDP=6.63D-02 DE=-2.21D-04 OVMax= 5.50D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.74D-04    CP:  1.05D+00  1.13D-01  6.08D-01  1.04D+00  8.98D-01
                    CP:  1.55D+00  1.60D+00
 E= -2747.48355978854     Delta-E=       -0.000122868305 Rises=F Damp=F
 DIIS: error= 3.61D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48355978854     IErMin= 8 ErrMin= 3.61D-04
 ErrMax= 3.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.64D-05 BMatP= 2.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-03 0.349D-04 0.168D-02-0.331D-01-0.612D-01-0.789D-01
 Coeff-Com:  0.245D+00 0.926D+00
 Coeff:      0.338D-03 0.349D-04 0.168D-02-0.331D-01-0.612D-01-0.789D-01
 Coeff:      0.245D+00 0.926D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=4.73D-02 DE=-1.23D-04 OVMax= 5.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.05D+00  1.15D-01  6.09D-01  1.02D+00  9.18D-01
                    CP:  1.69D+00  2.08D+00  1.50D+00
 E= -2747.48361943488     Delta-E=       -0.000059646334 Rises=F Damp=F
 DIIS: error= 3.03D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48361943488     IErMin= 9 ErrMin= 3.03D-04
 ErrMax= 3.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-05 BMatP= 4.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-03 0.134D-03-0.285D-02 0.104D-01 0.610D-02-0.919D-01
 Coeff-Com: -0.183D+00 0.310D+00 0.951D+00
 Coeff:      0.238D-03 0.134D-03-0.285D-02 0.104D-01 0.610D-02-0.919D-01
 Coeff:     -0.183D+00 0.310D+00 0.951D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=3.32D-02 DE=-5.96D-05 OVMax= 4.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.88D-05    CP:  1.05D+00  1.17D-01  6.09D-01  1.01D+00  9.30D-01
                    CP:  1.79D+00  2.39D+00  1.97D+00  1.72D+00
 E= -2747.48366304777     Delta-E=       -0.000043612896 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48366304777     IErMin=10 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-05 BMatP= 2.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.200D-04 0.764D-03 0.107D-01 0.251D-01 0.621D-01
 Coeff-Com: -0.116D+00-0.659D+00-0.165D+00 0.184D+01
 Coeff:     -0.130D-03-0.200D-04 0.764D-03 0.107D-01 0.251D-01 0.621D-01
 Coeff:     -0.116D+00-0.659D+00-0.165D+00 0.184D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.21D-04 MaxDP=5.64D-02 DE=-4.36D-05 OVMax= 9.37D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.37D-05    CP:  1.05D+00  1.20D-01  6.09D-01  9.93D-01  9.52D-01
                    CP:  1.89D+00  2.85D+00  2.68D+00  2.99D+00  2.65D+00
 E= -2747.48372331370     Delta-E=       -0.000060265924 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48372331370     IErMin=11 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.89D-06 BMatP= 1.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03-0.785D-04 0.448D-03-0.310D-02 0.465D-02 0.807D-01
 Coeff-Com:  0.119D+00-0.341D+00-0.740D+00 0.457D+00 0.142D+01
 Coeff:     -0.195D-03-0.785D-04 0.448D-03-0.310D-02 0.465D-02 0.807D-01
 Coeff:      0.119D+00-0.341D+00-0.740D+00 0.457D+00 0.142D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=4.09D-02 DE=-6.03D-05 OVMax= 8.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.05D+00  1.22D-01  6.08D-01  9.90D-01  9.68D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00
 E= -2747.48376004728     Delta-E=       -0.000036733584 Rises=F Damp=F
 DIIS: error= 9.07D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48376004728     IErMin=12 ErrMin= 9.07D-05
 ErrMax= 9.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-06 BMatP= 8.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.448D-05-0.153D-02-0.666D-02-0.994D-02 0.475D-02
 Coeff-Com:  0.134D+00 0.219D+00-0.294D+00-0.806D+00 0.577D+00 0.118D+01
 Coeff:      0.212D-04-0.448D-05-0.153D-02-0.666D-02-0.994D-02 0.475D-02
 Coeff:      0.134D+00 0.219D+00-0.294D+00-0.806D+00 0.577D+00 0.118D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.45D-02 DE=-3.67D-05 OVMax= 6.91D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.19D-05    CP:  1.05D+00  1.23D-01  6.07D-01  9.94D-01  9.77D-01
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00
 E= -2747.48377518507     Delta-E=       -0.000015137791 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48377518507     IErMin=13 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 4.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-04 0.242D-04-0.152D-02-0.179D-02-0.575D-02-0.250D-01
 Coeff-Com:  0.301D-01 0.232D+00 0.907D-01-0.546D+00-0.207D+00 0.549D+00
 Coeff-Com:  0.885D+00
 Coeff:      0.860D-04 0.242D-04-0.152D-02-0.179D-02-0.575D-02-0.250D-01
 Coeff:      0.301D-01 0.232D+00 0.907D-01-0.546D+00-0.207D+00 0.549D+00
 Coeff:      0.885D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=8.57D-03 DE=-1.51D-05 OVMax= 2.85D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.20D-05    CP:  1.05D+00  1.23D-01  6.06D-01  9.99D-01  9.79D-01
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  1.89D+00
 E= -2747.48377798594     Delta-E=       -0.000002800867 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48377798594     IErMin=14 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-07 BMatP= 1.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-04 0.140D-04-0.187D-03 0.925D-03 0.817D-03-0.628D-02
 Coeff-Com: -0.231D-01-0.115D-02 0.830D-01 0.786D-01-0.216D+00-0.148D+00
 Coeff-Com:  0.331D+00 0.900D+00
 Coeff:      0.350D-04 0.140D-04-0.187D-03 0.925D-03 0.817D-03-0.628D-02
 Coeff:     -0.231D-01-0.115D-02 0.830D-01 0.786D-01-0.216D+00-0.148D+00
 Coeff:      0.331D+00 0.900D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=3.60D-03 DE=-2.80D-06 OVMax= 9.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.78D-06    CP:  1.05D+00  1.22D-01  6.06D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  2.31D+00  1.49D+00
 E= -2747.48377853089     Delta-E=       -0.000000544953 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48377853089     IErMin=15 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-07 BMatP= 3.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.684D-05-0.378D-05 0.298D-03 0.718D-03 0.166D-02 0.438D-02
 Coeff-Com: -0.152D-01-0.612D-01 0.738D-03 0.175D+00-0.158D-01-0.201D+00
 Coeff-Com: -0.138D+00 0.330D+00 0.919D+00
 Coeff:     -0.684D-05-0.378D-05 0.298D-03 0.718D-03 0.166D-02 0.438D-02
 Coeff:     -0.152D-01-0.612D-01 0.738D-03 0.175D+00-0.158D-01-0.201D+00
 Coeff:     -0.138D+00 0.330D+00 0.919D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=1.91D-03 DE=-5.45D-07 OVMax= 5.25D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.96D-06    CP:  1.05D+00  1.22D-01  6.06D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  2.52D+00  1.72D+00  1.77D+00
 E= -2747.48377878368     Delta-E=       -0.000000252789 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48377878368     IErMin=16 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.30D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04-0.298D-05 0.160D-03-0.366D-03-0.321D-03 0.243D-02
 Coeff-Com:  0.618D-02-0.534D-02-0.271D-01-0.133D-01 0.677D-01 0.423D-01
 Coeff-Com: -0.107D+00-0.284D+00 0.123D-01 0.131D+01
 Coeff:     -0.134D-04-0.298D-05 0.160D-03-0.366D-03-0.321D-03 0.243D-02
 Coeff:      0.618D-02-0.534D-02-0.271D-01-0.133D-01 0.677D-01 0.423D-01
 Coeff:     -0.107D+00-0.284D+00 0.123D-01 0.131D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.48D-03 DE=-2.53D-07 OVMax= 4.80D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.39D-06    CP:  1.05D+00  1.22D-01  6.06D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  2.65D+00  1.77D+00  1.90D+00
                    CP:  1.40D+00
 E= -2747.48377900533     Delta-E=       -0.000000221649 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48377900533     IErMin=17 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-08 BMatP= 8.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-05-0.118D-05-0.368D-03-0.541D-03-0.140D-02-0.499D-02
 Coeff-Com:  0.148D-01 0.704D-01 0.572D-02-0.195D+00 0.163D-01 0.209D+00
 Coeff-Com:  0.139D+00-0.373D+00-0.101D+01-0.200D-02 0.213D+01
 Coeff:      0.269D-05-0.118D-05-0.368D-03-0.541D-03-0.140D-02-0.499D-02
 Coeff:      0.148D-01 0.704D-01 0.572D-02-0.195D+00 0.163D-01 0.209D+00
 Coeff:      0.139D+00-0.373D+00-0.101D+01-0.200D-02 0.213D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.76D-06 MaxDP=9.85D-04 DE=-2.22D-07 OVMax= 9.79D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  1.05D+00  1.22D-01  6.06D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  2.80D+00  1.82D+00  2.07D+00
                    CP:  1.89D+00  2.49D+00
 E= -2747.48377933145     Delta-E=       -0.000000326121 Rises=F Damp=F
 DIIS: error= 6.13D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48377933145     IErMin=18 ErrMin= 6.13D-06
 ErrMax= 6.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-08 BMatP= 5.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-05 0.293D-05-0.206D-03 0.951D-05-0.296D-03-0.322D-02
 Coeff-Com:  0.889D-03 0.267D-01 0.179D-01-0.580D-01-0.308D-01 0.401D-01
 Coeff-Com:  0.113D+00 0.550D-01-0.309D+00-0.884D+00 0.720D+00 0.131D+01
 Coeff:      0.935D-05 0.293D-05-0.206D-03 0.951D-05-0.296D-03-0.322D-02
 Coeff:      0.889D-03 0.267D-01 0.179D-01-0.580D-01-0.308D-01 0.401D-01
 Coeff:      0.113D+00 0.550D-01-0.309D+00-0.884D+00 0.720D+00 0.131D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=8.46D-06 MaxDP=8.43D-04 DE=-3.26D-07 OVMax= 7.62D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  1.05D+00  1.22D-01  6.07D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  2.86D+00  1.79D+00  1.97D+00
                    CP:  2.09D+00  3.00D+00  1.87D+00
 E= -2747.48377944910     Delta-E=       -0.000000117650 Rises=F Damp=F
 DIIS: error= 1.90D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48377944910     IErMin=19 ErrMin= 1.90D-06
 ErrMax= 1.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-09 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-06-0.509D-07 0.784D-04 0.131D-03 0.351D-03 0.986D-03
 Coeff-Com: -0.407D-02-0.164D-01 0.134D-03 0.454D-01-0.442D-02-0.529D-01
 Coeff-Com: -0.254D-01 0.101D+00 0.258D+00-0.108D+00-0.501D+00 0.132D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.291D-06-0.509D-07 0.784D-04 0.131D-03 0.351D-03 0.986D-03
 Coeff:     -0.407D-02-0.164D-01 0.134D-03 0.454D-01-0.442D-02-0.529D-01
 Coeff:     -0.254D-01 0.101D+00 0.258D+00-0.108D+00-0.501D+00 0.132D+00
 Coeff:      0.117D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=6.72D-04 DE=-1.18D-07 OVMax= 2.52D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.05D+00  1.22D-01  6.07D-01  1.00D+00  9.79D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  2.85D+00  1.77D+00  1.85D+00
                    CP:  2.12D+00  3.00D+00  2.06D+00  1.68D+00
 E= -2747.48377946196     Delta-E=       -0.000000012865 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946196     IErMin=20 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-10 BMatP= 3.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05-0.451D-06 0.457D-04-0.526D-05 0.627D-04 0.697D-03
 Coeff-Com: -0.481D-03-0.649D-02-0.359D-02 0.156D-01 0.439D-02-0.127D-01
 Coeff-Com: -0.216D-01 0.405D-02 0.826D-01 0.141D+00-0.201D+00-0.199D+00
 Coeff-Com:  0.199D+00 0.997D+00
 Coeff:     -0.113D-05-0.451D-06 0.457D-04-0.526D-05 0.627D-04 0.697D-03
 Coeff:     -0.481D-03-0.649D-02-0.359D-02 0.156D-01 0.439D-02-0.127D-01
 Coeff:     -0.216D-01 0.405D-02 0.826D-01 0.141D+00-0.201D+00-0.199D+00
 Coeff:      0.199D+00 0.997D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.79D-04 DE=-1.29D-08 OVMax= 5.86D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48377946361     Delta-E=       -0.000000001643 Rises=F Damp=F
 DIIS: error= 9.23D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946361     IErMin=20 ErrMin= 9.23D-07
 ErrMax= 9.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-10 BMatP= 8.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-06-0.901D-05-0.304D-04-0.688D-04-0.105D-03 0.808D-03
 Coeff-Com:  0.262D-02-0.515D-03-0.762D-02 0.146D-02 0.989D-02 0.281D-02
 Coeff-Com: -0.229D-01-0.474D-01 0.491D-01 0.851D-01-0.649D-01-0.242D+00
 Coeff-Com:  0.133D+00 0.110D+01
 Coeff:     -0.261D-06-0.901D-05-0.304D-04-0.688D-04-0.105D-03 0.808D-03
 Coeff:      0.262D-02-0.515D-03-0.762D-02 0.146D-02 0.989D-02 0.281D-02
 Coeff:     -0.229D-01-0.474D-01 0.491D-01 0.851D-01-0.649D-01-0.242D+00
 Coeff:      0.133D+00 0.110D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=1.87D-04 DE=-1.64D-09 OVMax= 2.36D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.87D-07    CP:  1.00D+00
 E= -2747.48377946434     Delta-E=       -0.000000000731 Rises=F Damp=F
 DIIS: error= 7.81D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946434     IErMin=20 ErrMin= 7.81D-07
 ErrMax= 7.81D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-10 BMatP= 3.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.526D-05-0.252D-04-0.320D-03 0.402D-03 0.363D-02
 Coeff-Com:  0.160D-02-0.893D-02-0.169D-02 0.768D-02 0.106D-01-0.752D-02
 Coeff-Com: -0.500D-01-0.577D-01 0.120D+00 0.815D-01-0.165D+00-0.461D+00
 Coeff-Com:  0.282D+00 0.124D+01
 Coeff:     -0.259D-04 0.526D-05-0.252D-04-0.320D-03 0.402D-03 0.363D-02
 Coeff:      0.160D-02-0.893D-02-0.169D-02 0.768D-02 0.106D-01-0.752D-02
 Coeff:     -0.500D-01-0.577D-01 0.120D+00 0.815D-01-0.165D+00-0.461D+00
 Coeff:      0.282D+00 0.124D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.98D-04 DE=-7.31D-10 OVMax= 2.20D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  1.00D+00  2.42D+00
 E= -2747.48377946504     Delta-E=       -0.000000000700 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946504     IErMin=20 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-10 BMatP= 2.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.391D-04 0.369D-04-0.401D-03-0.116D-02 0.212D-03
 Coeff-Com:  0.337D-02-0.680D-03-0.464D-02-0.117D-03 0.138D-01 0.214D-01
 Coeff-Com: -0.435D-01-0.358D-01 0.618D-01 0.135D+00-0.165D+00-0.727D+00
 Coeff-Com:  0.148D+00 0.160D+01
 Coeff:      0.176D-04 0.391D-04 0.369D-04-0.401D-03-0.116D-02 0.212D-03
 Coeff:      0.337D-02-0.680D-03-0.464D-02-0.117D-03 0.138D-01 0.214D-01
 Coeff:     -0.435D-01-0.358D-01 0.618D-01 0.135D+00-0.165D+00-0.727D+00
 Coeff:      0.148D+00 0.160D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.66D-04 DE=-7.00D-10 OVMax= 2.94D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.91D-07    CP:  1.00D+00  3.00D+00  2.25D+00
 E= -2747.48377946565     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946565     IErMin=20 ErrMin= 3.48D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.00D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-05-0.467D-04-0.905D-04-0.595D-04 0.719D-04 0.241D-03
 Coeff-Com: -0.138D-03-0.936D-04-0.173D-03 0.202D-02 0.432D-02 0.458D-02
 Coeff-Com: -0.173D-01-0.828D-02 0.423D-01 0.105D+00-0.151D+00-0.385D+00
 Coeff-Com:  0.161D+00 0.124D+01
 Coeff:     -0.563D-05-0.467D-04-0.905D-04-0.595D-04 0.719D-04 0.241D-03
 Coeff:     -0.138D-03-0.936D-04-0.173D-03 0.202D-02 0.432D-02 0.458D-02
 Coeff:     -0.173D-01-0.828D-02 0.423D-01 0.105D+00-0.151D+00-0.385D+00
 Coeff:      0.161D+00 0.124D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=9.25D-07 MaxDP=1.55D-04 DE=-6.13D-10 OVMax= 1.68D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  3.00D+00  2.78D+00  1.76D+00
 E= -2747.48377946577     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946577     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-11 BMatP= 5.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.123D-03 0.478D-03-0.134D-04-0.154D-02 0.364D-03
 Coeff-Com:  0.212D-02-0.955D-05-0.699D-02-0.104D-01 0.225D-01 0.177D-01
 Coeff-Com: -0.336D-01-0.665D-01 0.101D+00 0.377D+00-0.125D+00-0.865D+00
 Coeff-Com:  0.136D+00 0.145D+01
 Coeff:     -0.148D-04 0.123D-03 0.478D-03-0.134D-04-0.154D-02 0.364D-03
 Coeff:      0.212D-02-0.955D-05-0.699D-02-0.104D-01 0.225D-01 0.177D-01
 Coeff:     -0.336D-01-0.665D-01 0.101D+00 0.377D+00-0.125D+00-0.865D+00
 Coeff:      0.136D+00 0.145D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=1.13D-04 DE=-1.18D-10 OVMax= 1.38D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.31D+00  1.85D+00
 E= -2747.48377946590     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 8.30D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48377946590     IErMin=20 ErrMin= 8.30D-08
 ErrMax= 8.30D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.74D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-04 0.304D-03 0.464D-04-0.797D-03 0.138D-03 0.731D-03
 Coeff-Com: -0.819D-04-0.392D-02-0.495D-02 0.846D-02 0.132D-01-0.125D-01
 Coeff-Com: -0.445D-01 0.726D-02 0.221D+00 0.919D-01-0.424D+00-0.454D+00
 Coeff-Com:  0.583D+00 0.102D+01
 Coeff:      0.963D-04 0.304D-03 0.464D-04-0.797D-03 0.138D-03 0.731D-03
 Coeff:     -0.819D-04-0.392D-02-0.495D-02 0.846D-02 0.132D-01-0.125D-01
 Coeff:     -0.445D-01 0.726D-02 0.221D+00 0.919D-01-0.424D+00-0.454D+00
 Coeff:      0.583D+00 0.102D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=5.73D-05 DE=-1.27D-10 OVMax= 7.22D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.02D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.59D+00  2.09D+00
                    CP:  1.98D+00
 E= -2747.48377946589     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48377946590     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-12 BMatP= 8.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04 0.177D-05 0.938D-04-0.419D-04-0.228D-03 0.234D-03
 Coeff-Com:  0.725D-03 0.100D-02-0.560D-02 0.502D-03 0.769D-02 0.590D-02
 Coeff-Com: -0.372D-01-0.461D-01 0.804D-01 0.138D+00-0.188D+00-0.292D+00
 Coeff-Com:  0.296D+00 0.104D+01
 Coeff:     -0.244D-04 0.177D-05 0.938D-04-0.419D-04-0.228D-03 0.234D-03
 Coeff:      0.725D-03 0.100D-02-0.560D-02 0.502D-03 0.769D-02 0.590D-02
 Coeff:     -0.372D-01-0.461D-01 0.804D-01 0.138D+00-0.188D+00-0.292D+00
 Coeff:      0.296D+00 0.104D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.99D-05 DE= 4.55D-12 OVMax= 2.91D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.67D+00  2.33D+00
                    CP:  2.13D+00  1.04D+00
 E= -2747.48377946588     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 8.82D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48377946590     IErMin=20 ErrMin= 8.82D-09
 ErrMax= 8.82D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-13 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04-0.200D-04-0.388D-05 0.294D-04 0.195D-03 0.441D-03
 Coeff-Com:  0.123D-05-0.275D-02 0.261D-03 0.379D-02 0.444D-02-0.132D-01
 Coeff-Com: -0.338D-01 0.156D-01 0.845D-01 0.343D-03-0.149D+00-0.573D-01
 Coeff-Com:  0.256D+00 0.891D+00
 Coeff:     -0.185D-04-0.200D-04-0.388D-05 0.294D-04 0.195D-03 0.441D-03
 Coeff:      0.123D-05-0.275D-02 0.261D-03 0.379D-02 0.444D-02-0.132D-01
 Coeff:     -0.338D-01 0.156D-01 0.845D-01 0.343D-03-0.149D+00-0.573D-01
 Coeff:      0.256D+00 0.891D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.57D-06 DE= 1.36D-11 OVMax= 5.49D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.31D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.68D+00  2.39D+00
                    CP:  2.13D+00  1.02D+00  1.41D+00
 E= -2747.48377946588     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 6.99D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48377946590     IErMin=20 ErrMin= 6.99D-09
 ErrMax= 6.99D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 3.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-04 0.838D-05 0.479D-04 0.221D-04 0.345D-04-0.196D-03
 Coeff-Com: -0.202D-03 0.232D-03 0.176D-03 0.470D-03 0.778D-03-0.488D-02
 Coeff-Com: -0.607D-02 0.860D-02 0.273D-01-0.479D-02-0.681D-01-0.844D-01
 Coeff-Com:  0.387D+00 0.744D+00
 Coeff:     -0.260D-04 0.838D-05 0.479D-04 0.221D-04 0.345D-04-0.196D-03
 Coeff:     -0.202D-03 0.232D-03 0.176D-03 0.470D-03 0.778D-03-0.488D-02
 Coeff:     -0.607D-02 0.860D-02 0.273D-01-0.479D-02-0.681D-01-0.844D-01
 Coeff:      0.387D+00 0.744D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.56D-09 MaxDP=1.42D-06 DE= 1.82D-12 OVMax= 1.65D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.98D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.68D+00  2.39D+00
                    CP:  2.13D+00  1.05D+00  1.53D+00  1.16D+00
 E= -2747.48377946590     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 6.11D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48377946590     IErMin=20 ErrMin= 6.11D-09
 ErrMax= 6.11D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-14 BMatP= 1.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.511D-05-0.752D-04-0.111D-03-0.246D-04 0.741D-03
 Coeff-Com: -0.506D-05-0.115D-02-0.997D-03 0.477D-02 0.674D-02-0.829D-02
 Coeff-Com: -0.189D-01 0.143D-01 0.402D-01-0.192D-01-0.126D+00-0.394D-01
 Coeff-Com:  0.393D+00 0.754D+00
 Coeff:      0.136D-04 0.511D-05-0.752D-04-0.111D-03-0.246D-04 0.741D-03
 Coeff:     -0.506D-05-0.115D-02-0.997D-03 0.477D-02 0.674D-02-0.829D-02
 Coeff:     -0.189D-01 0.143D-01 0.402D-01-0.192D-01-0.126D+00-0.394D-01
 Coeff:      0.393D+00 0.754D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=6.25D-09 MaxDP=8.22D-07 DE=-2.00D-11 OVMax= 1.29D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48377947     A.U. after   30 cycles
            NFock= 30  Conv=0.63D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739178181548D+03 PE=-9.707073977647D+03 EE= 2.620870315584D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 04:01:16 2021, MaxMem=  4294967296 cpu:      4208.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15508712D+03


 **** Warning!!: The largest beta MO coefficient is  0.15110253D+03

 Leave Link  801 at Sat Jul 24 04:01:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 04:01:18 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 04:01:19 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 04:05:50 2021, MaxMem=  4294967296 cpu:      4287.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 5.28D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-01 1.42D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.11D-03 5.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.46D-05 8.35D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.12D-07 6.42D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-09 5.32D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-11 3.65D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-13 2.30D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-15 2.55D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-15 6.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 04:24:08 2021, MaxMem=  4294967296 cpu:     17543.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 04:24:09 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 04:24:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 04:27:52 2021, MaxMem=  4294967296 cpu:      3567.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.22926726D+00 1.85574120D+00 6.33650502D-01
 Polarizability= 1.38144928D+02 2.58587797D+00 1.23391415D+02
                -4.24181699D+00 3.48047772D+00 1.06080610D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000113690    0.000610104   -0.000445205
      2        6           0.000565324    0.004642407   -0.001975862
      3        1          -0.000174525   -0.000050078    0.000096215
      4        1          -0.000099709   -0.000022214    0.000137715
      5        1           0.000071110   -0.000276455   -0.000103971
      6        7           0.008678884    0.001099259    0.005743886
      7        1           0.002054794   -0.000378262   -0.000419162
      8        1           0.001584357    0.000600137    0.000379669
      9        6          -0.003954845   -0.006441095   -0.001558210
     10        1          -0.000254844   -0.001017278    0.001091590
     11        8           0.000793707    0.000965077    0.000349067
     12        1           0.000068209    0.000186932   -0.000202550
     13        8           0.001802118    0.003739869    0.002211676
     14        1           0.000475831   -0.000556626   -0.000010580
     15        6          -0.000107145   -0.000485759    0.001177068
     16        7           0.001104511    0.000969662   -0.000550549
     17        1           0.000234249    0.000131702   -0.000203538
     18        1          -0.000080136   -0.000049577    0.000046934
     19        8           0.001633607    0.004261165   -0.003166048
     20        6          -0.000050612   -0.000502116   -0.000416266
     21        1           0.000427252    0.000067047    0.000052949
     22        6          -0.000251639    0.000323062    0.000637153
     23        1           0.000208237   -0.000078177   -0.000031456
     24        8          -0.000586602    0.000333397    0.000082695
     25        1          -0.000096027   -0.000071982   -0.000201184
     26        1           0.000018851    0.000080319    0.000015039
     27       29          -0.014828069   -0.007709933    0.002401761
     28       17           0.000876803   -0.000370587   -0.005138835
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014828069 RMS     0.002625674
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 04:27:53 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.053932030 RMS     0.006721519
 Search for a local minimum.
 Step number  23 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .67215D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.07D-03 DEPred=-4.28D-03 R=-2.51D-01
 Trust test=-2.51D-01 RLast= 1.14D+00 DXMaxT set to 4.49D-01
 ITU= -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0
 ITU=  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.47049.
 Iteration  1 RMS(Cart)=  0.15913759 RMS(Int)=  0.00672962
 Iteration  2 RMS(Cart)=  0.01485485 RMS(Int)=  0.00033661
 Iteration  3 RMS(Cart)=  0.00014054 RMS(Int)=  0.00033173
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00033173
 ITry= 1 IFail=0 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 4.49D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88974  -0.00007  -0.00087   0.00000  -0.00087   2.88887
    R2        2.05202  -0.00017  -0.00039   0.00000  -0.00039   2.05162
    R3        2.05212  -0.00005   0.00005   0.00000   0.00005   2.05217
    R4        2.05029   0.00010   0.00009   0.00000   0.00009   2.05039
    R5        2.78991   0.00247  -0.00561   0.00000  -0.00561   2.78430
    R6        2.87898  -0.01005  -0.00033   0.00000  -0.00033   2.87864
    R7        2.05606   0.00021   0.00072   0.00000   0.00072   2.05678
    R8        1.91252  -0.00129   0.00037   0.00000   0.00037   1.91290
    R9        1.90885  -0.00077  -0.00042   0.00000  -0.00042   1.90843
   R10        2.48339  -0.00063   0.00246   0.00000   0.00246   2.48585
   R11        2.27575  -0.00909  -0.00338   0.00000  -0.00338   2.27238
   R12        1.80999  -0.00006  -0.00024   0.00000  -0.00024   1.80975
   R13        4.27977  -0.00190   0.01340   0.00000   0.01340   4.29316
   R14        2.05182  -0.00009   0.00081   0.00000   0.00104   2.05287
   R15        8.31690   0.00030  -0.03976   0.00000  -0.03968   8.27722
   R16        2.05057   0.00009  -0.00020   0.00000  -0.00020   2.05037
   R17        2.89018   0.00106  -0.00115   0.00000  -0.00079   2.88939
   R18        2.05065   0.00008  -0.00011   0.00000  -0.00011   2.05054
   R19        9.26814   0.00043  -0.02756   0.00000  -0.02752   9.24062
   R20        1.91122   0.00002  -0.00067   0.00000  -0.00067   1.91056
   R21        2.77230   0.00017  -0.00538   0.00000  -0.00538   2.76691
   R22        1.91004   0.00005  -0.00029   0.00000  -0.00029   1.90975
   R23        2.29848   0.00025   0.00122   0.00000   0.00088   2.29935
   R24        3.89204  -0.00176  -0.02056   0.00000  -0.02075   3.87130
   R25        2.87259   0.00004  -0.00022   0.00000  -0.00038   2.87221
   R26        2.05782  -0.00002   0.00036   0.00000   0.00036   2.05818
   R27        2.46502  -0.00061  -0.00118   0.00000  -0.00118   2.46384
   R28        1.81194   0.00001   0.00019   0.00000   0.00019   1.81213
   R29        4.17294  -0.00333  -0.01690   0.00000  -0.01706   4.15588
    A1        1.92481   0.00006   0.00191   0.00000   0.00191   1.92672
    A2        1.91726  -0.00010   0.00084   0.00000   0.00084   1.91810
    A3        1.94034   0.00036   0.00090   0.00000   0.00090   1.94123
    A4        1.90291   0.00005   0.00098   0.00000   0.00098   1.90389
    A5        1.89616  -0.00023  -0.00228   0.00000  -0.00228   1.89388
    A6        1.88143  -0.00015  -0.00247   0.00000  -0.00247   1.87896
    A7        1.93397   0.00419   0.00046   0.00000   0.00038   1.93435
    A8        1.87992   0.00799   0.01700   0.00000   0.01698   1.89691
    A9        1.91399  -0.00396  -0.00102   0.00000  -0.00101   1.91298
   A10        1.92001  -0.01626  -0.01846   0.00000  -0.01845   1.90156
   A11        1.90251   0.00537   0.00780   0.00000   0.00788   1.91039
   A12        1.91335   0.00261  -0.00598   0.00000  -0.00595   1.90740
   A13        1.91941   0.00226   0.00734   0.00000   0.00735   1.92676
   A14        1.91287   0.00186   0.00440   0.00000   0.00441   1.91728
   A15        1.87477  -0.00069  -0.00420   0.00000  -0.00418   1.87059
   A16        2.05000   0.02047   0.00232   0.00000   0.00254   2.05254
   A17        2.13030  -0.03771  -0.00499   0.00000  -0.00477   2.12553
   A18        2.09621   0.01785   0.00538   0.00000   0.00560   2.10181
   A19        1.98912  -0.00047  -0.00081   0.00000  -0.00081   1.98831
   A20        1.93873  -0.05393   0.01540   0.00000   0.01540   1.95412
   A21        1.90437  -0.00007  -0.00297   0.00000  -0.00265   1.90172
   A22        1.92465   0.00040  -0.00238   0.00000  -0.00236   1.92229
   A23        1.89249   0.00001   0.00116   0.00000   0.00088   1.89337
   A24        1.91335  -0.00020  -0.00044   0.00000  -0.00107   1.91228
   A25        1.88096  -0.00005   0.00179   0.00000   0.00178   1.88273
   A26        1.66362   0.00080   0.00759   0.00000   0.00724   1.67086
   A27        1.94703  -0.00009   0.00279   0.00000   0.00340   1.95043
   A28        1.11964  -0.00017  -0.00341   0.00000  -0.00350   1.11614
   A29        2.72548  -0.00069  -0.00989   0.00000  -0.00958   2.71589
   A30        1.95525   0.00004   0.00480   0.00000   0.00481   1.96006
   A31        1.85459   0.00011  -0.00035   0.00000  -0.00033   1.85426
   A32        1.95910  -0.00032   0.00263   0.00000   0.00264   1.96174
   A33        1.98874   0.00008   0.01678   0.00000   0.01686   2.00560
   A34        1.92716   0.00073  -0.00478   0.00000  -0.00538   1.92178
   A35        1.91157   0.00016   0.00566   0.00000   0.00637   1.91794
   A36        1.91867  -0.00022  -0.00069   0.00000  -0.00056   1.91811
   A37        1.86784  -0.00039  -0.00300   0.00000  -0.00296   1.86488
   A38        1.93622  -0.00060   0.00542   0.00000   0.00558   1.94180
   A39        1.90147   0.00032  -0.00254   0.00000  -0.00298   1.89850
   A40        2.11713   0.00042  -0.00084   0.00000  -0.00068   2.11644
   A41        2.08304  -0.00059  -0.00137   0.00000  -0.00147   2.08157
   A42        2.08228   0.00017   0.00233   0.00000   0.00227   2.08455
   A43        1.99315  -0.00014  -0.00022   0.00000  -0.00022   1.99292
   A44        1.43364   0.00135  -0.00413   0.00000  -0.00529   1.42836
   A45        1.69741  -0.00106   0.00903   0.00000   0.00802   1.70543
   A46        3.05706   0.00098  -0.03274   0.00000  -0.03254   3.02452
   A47        0.79489   0.00017   0.02247   0.00000   0.02197   0.81687
   A48        0.76305  -0.00013   0.02026   0.00000   0.02010   0.78315
    D1        0.98946  -0.00641   0.00121   0.00000   0.00120   0.99065
    D2       -1.11143   0.00598   0.01291   0.00000   0.01291  -1.09852
    D3        3.09052   0.00037   0.01058   0.00000   0.01060   3.10112
    D4       -1.10838  -0.00644  -0.00176   0.00000  -0.00177  -1.11015
    D5        3.07392   0.00595   0.00994   0.00000   0.00994   3.08386
    D6        0.99268   0.00034   0.00761   0.00000   0.00763   1.00031
    D7        3.09382  -0.00643   0.00021   0.00000   0.00020   3.09402
    D8        0.99293   0.00596   0.01191   0.00000   0.01191   1.00484
    D9       -1.08830   0.00035   0.00958   0.00000   0.00960  -1.07870
   D10        2.51276   0.00047   0.04779   0.00000   0.04778   2.56054
   D11        0.45553  -0.00115   0.04580   0.00000   0.04581   0.50134
   D12       -1.69356   0.00266   0.05735   0.00000   0.05731  -1.63626
   D13        2.53239   0.00104   0.05536   0.00000   0.05533   2.58773
   D14        0.40488  -0.00073   0.04364   0.00000   0.04367   0.44855
   D15       -1.65235  -0.00234   0.04165   0.00000   0.04169  -1.61066
   D16       -1.48669  -0.00277   0.07821   0.00000   0.07821  -1.40848
   D17        1.53109   0.00436   0.11508   0.00000   0.11514   1.64623
   D18        2.68684  -0.00319   0.07850   0.00000   0.07838   2.76522
   D19       -0.57858   0.00394   0.11537   0.00000   0.11531  -0.46326
   D20        0.59496  -0.00136   0.08356   0.00000   0.08359   0.67855
   D21       -2.67045   0.00578   0.12044   0.00000   0.12052  -2.54993
   D22       -0.17377   0.00134   0.03316   0.00000   0.03306  -0.14071
   D23        3.08911  -0.00151  -0.00268   0.00000  -0.00258   3.08653
   D24        0.56016  -0.01556  -0.21085   0.00000  -0.21084   0.34932
   D25       -2.70845  -0.00821  -0.17311   0.00000  -0.17312  -2.88157
   D26       -1.92422  -0.00177   0.14802   0.00000   0.14810  -1.77613
   D27        1.30197  -0.00274   0.18151   0.00000   0.18143   1.48341
   D28        0.91985   0.00042  -0.01555   0.00000  -0.01563   0.90421
   D29       -1.13275   0.00036  -0.01243   0.00000  -0.01264  -1.14540
   D30        3.06177   0.00000  -0.01240   0.00000  -0.01259   3.04918
   D31       -1.17722   0.00039  -0.01014   0.00000  -0.01021  -1.18743
   D32        3.05337   0.00033  -0.00702   0.00000  -0.00722   3.04615
   D33        0.96471  -0.00003  -0.00699   0.00000  -0.00717   0.95754
   D34        3.02390   0.00064  -0.01386   0.00000  -0.01387   3.01003
   D35        0.97130   0.00058  -0.01074   0.00000  -0.01088   0.96042
   D36       -1.11736   0.00022  -0.01070   0.00000  -0.01083  -1.12819
   D37        0.33011   0.00136  -0.00229   0.00000  -0.00249   0.32762
   D38       -1.72248   0.00131   0.00084   0.00000   0.00049  -1.72199
   D39        2.47204   0.00095   0.00087   0.00000   0.00055   2.47258
   D40        2.75429  -0.00087  -0.00714   0.00000  -0.00611   2.74818
   D41        0.84746  -0.00027  -0.00320   0.00000  -0.00166   0.84580
   D42       -0.63696  -0.00011  -0.00912   0.00000  -0.00876  -0.64572
   D43        0.45573  -0.00022  -0.01202   0.00000  -0.01223   0.44349
   D44        2.53506   0.00015  -0.00964   0.00000  -0.00933   2.52574
   D45       -1.67590  -0.00003  -0.01152   0.00000  -0.01161  -1.68751
   D46        2.54073  -0.00027  -0.00720   0.00000  -0.00742   2.53331
   D47       -1.66312   0.00010  -0.00482   0.00000  -0.00451  -1.66763
   D48        0.40910  -0.00008  -0.00669   0.00000  -0.00679   0.40231
   D49       -0.03965  -0.00078   0.01061   0.00000   0.01002  -0.02962
   D50        3.06067  -0.00064   0.01415   0.00000   0.01342   3.07409
   D51       -1.56154  -0.00114  -0.13720   0.00000  -0.13605  -1.69759
   D52       -0.11014   0.00075  -0.07608   0.00000  -0.07519  -0.18532
   D53        1.79154   0.00020   0.00071   0.00000   0.00007   1.79161
   D54       -1.30880   0.00008  -0.00277   0.00000  -0.00324  -1.31203
   D55       -0.29784  -0.00054   0.00507   0.00000   0.00473  -0.29311
   D56        2.88501  -0.00065   0.00160   0.00000   0.00141   2.88642
   D57       -2.39246   0.00022   0.00173   0.00000   0.00141  -2.39105
   D58        0.79039   0.00011  -0.00175   0.00000  -0.00190   0.78849
   D59        3.12286  -0.00010   0.00163   0.00000   0.00171   3.12457
   D60       -0.05917   0.00004   0.00505   0.00000   0.00497  -0.05420
   D61        0.84624   0.00180   0.13453   0.00000   0.13516   0.98141
   D62        1.13860   0.00169   0.12831   0.00000   0.12896   1.26755
   D63       -0.59403  -0.00032   0.07885   0.00000   0.07948  -0.51455
   D64       -0.30168  -0.00043   0.07262   0.00000   0.07328  -0.22840
         Item               Value     Threshold  Converged?
 Maximum Force            0.053932     0.000450     NO 
 RMS     Force            0.006722     0.000300     NO 
 Maximum Displacement     0.511435     0.001800     NO 
 RMS     Displacement     0.157936     0.001200     NO 
 Predicted change in Energy=-1.207596D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 04:27:55 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.928853   -1.124083   -1.215121
      2          6           0       -2.860371    0.185990   -0.430257
      3          1           0       -1.932032   -1.448212   -1.497917
      4          1           0       -3.525417   -0.986825   -2.112108
      5          1           0       -3.393027   -1.909795   -0.628210
      6          7           0       -2.170870    1.228614   -1.210255
      7          1           0       -2.564215    2.139003   -1.007416
      8          1           0       -2.301037    1.060733   -2.197558
      9          6           0       -2.088657   -0.058031    0.860245
     10          1           0       -3.867680    0.520274   -0.189007
     11          8           0       -2.738070   -0.606077    1.864402
     12          1           0       -3.680955   -0.688466    1.718367
     13          8           0       -0.907701    0.153387    0.941652
     14          1           0        1.784760   -0.009150    1.432601
     15          6           0        2.728490   -0.024756    0.894788
     16          7           0        1.852581    1.796950   -0.496358
     17          1           0        3.443007    0.601840    1.418321
     18          1           0        2.001286    2.287242    0.375232
     19          8           0        0.467342   -0.186740   -1.514003
     20          6           0        2.532518    0.500591   -0.527689
     21          1           0        3.110231   -1.040479    0.899298
     22          6           0        1.638344   -0.447086   -1.310303
     23          1           0        2.172002    2.417110   -1.227577
     24          8           0        2.122789   -1.580173   -1.736148
     25          1           0        3.494977    0.571613   -1.032526
     26          1           0        3.055225   -1.703751   -1.549457
     27         29           0       -0.183909    1.568266   -0.681777
     28         17           0       -0.659640    3.457100    0.339230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528723   0.000000
     3  H    1.085672   2.161556   0.000000
     4  H    1.085962   2.155552   1.768893   0.000000
     5  H    1.085018   2.171457   1.761804   1.752528   0.000000
     6  N    2.471790   1.473388   2.702811   2.748874   3.417902
     7  H    3.289960   2.057931   3.675372   3.451819   4.150120
     8  H    2.476440   2.049727   2.630677   2.387237   3.532609
     9  C    2.479826   1.523313   2.741908   3.429551   2.710334
    10  H    2.153652   1.088401   3.055309   2.467146   2.514643
    11  O    3.128609   2.430594   3.558662   4.071550   2.888212
    12  H    3.059538   2.460612   3.739041   3.845224   2.661009
    13  O    3.220039   2.386654   3.092873   4.180666   3.591383
    14  H    5.520114   5.008549   4.947058   6.459008   5.888028
    15  C    6.137245   5.747654   5.428788   7.005595   6.583758
    16  N    5.648997   4.981113   5.085027   6.267609   6.424465
    17  H    7.107350   6.582001   6.449667   7.971619   7.564916
    18  H    6.202631   5.357218   5.738753   6.888455   6.908012
    19  O    3.535828   3.519532   2.710824   4.115821   4.319259
    20  C    5.739224   5.402936   4.967029   6.435943   6.397823
    21  H    6.399085   6.238592   5.597973   7.287198   6.736568
    22  C    4.618081   4.627494   3.712821   5.253440   5.283887
    23  H    6.209583   5.562229   5.644191   6.695502   7.074666
    24  O    5.098879   5.445784   4.063956   5.691716   5.635637
    25  H    6.646377   6.395459   5.809365   7.271875   7.332494
    26  H    6.021377   6.310151   4.994066   6.643448   6.516986
    27  Cu   3.881741   3.022813   3.580664   4.442973   4.732675
    28  Cl   5.343461   4.016900   5.390378   5.828396   6.100074
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012261   0.000000
     8  H    1.009898   1.627381   0.000000
     9  C    2.439095   2.922545   3.262958   0.000000
    10  H    2.103296   2.233628   2.603985   2.144829   0.000000
    11  O    3.625096   3.976560   4.412343   1.315456   2.600226
    12  H    3.812135   4.083084   4.505367   1.915525   2.265832
    13  O    2.717059   3.238144   3.552365   1.202489   3.189745
    14  H    4.915664   5.429717   5.569240   3.915781   5.904234
    15  C    5.477762   6.026024   6.003085   4.817386   6.706797
    16  N    4.125629   4.459403   4.548477   4.562311   5.869051
    17  H    6.230399   6.658362   6.802882   5.598766   7.485739
    18  H    4.587085   4.772577   5.160771   4.739533   6.155104
    19  O    3.009261   3.854354   3.112451   3.490952   4.587798
    20  C    4.808094   5.375055   5.144460   4.857331   6.409182
    21  H    6.122828   6.778200   6.579318   5.291045   7.232675
    22  C    4.162702   4.943794   4.310390   4.330493   5.701700
    23  H    4.502595   4.749481   4.773751   5.351498   6.415167
    24  O    5.157650   6.027547   5.172767   5.176335   6.533853
    25  H    5.706581   6.258687   5.932143   5.929250   7.410997
    26  H    6.002157   6.829252   6.062338   5.913931   7.397548
    27  Cu   2.083906   2.469339   2.652812   2.941213   3.861512
    28  Cl   3.106585   2.679224   3.856430   3.830103   4.381267
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957678   0.000000
    13  O    2.185979   3.000490   0.000000
    14  H    4.582441   5.515177   2.741678   0.000000
    15  C    5.582237   6.496136   3.640854   1.086330   0.000000
    16  N    5.694015   6.457734   3.519706   2.643384   2.453796
    17  H    6.313776   7.246085   4.399657   1.767284   1.085008
    18  H    5.748949   6.553374   3.651900   2.537386   2.478729
    19  O    4.675910   5.282832   2.834902   3.232585   3.307765
    20  C    5.892869   6.713112   3.756942   2.159100   1.528998
    21  H    5.943295   6.849452   4.191764   1.762080   1.085099
    22  C    5.408977   6.125851   3.451697   2.781501   2.495839
    23  H    6.542844   7.251227   4.394834   3.621221   3.282807
    24  O    6.127053   6.812654   4.399967   3.552935   3.115770
    25  H    6.973524   7.787761   4.843126   3.055975   2.158171
    26  H    6.813339   7.555501   5.035808   3.657653   2.983307
    27  Cu   4.211239   4.804462   2.271845   3.291579   3.674962
    28  Cl   4.812008   5.311881   3.367338   4.380118   4.889927
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.761111   0.000000
    18  H    1.011023   2.450953   0.000000
    19  O    2.624789   4.251466   3.470271   0.000000
    20  C    1.464187   2.150859   2.071133   2.389601   0.000000
    21  H    3.403020   1.754234   3.546566   3.679369   2.178288
    22  C    2.396686   3.435468   3.232538   1.216766   1.519909
    23  H    1.010598   3.451295   1.617098   3.125370   2.071922
    24  O    3.607638   4.056455   4.407900   2.175203   2.440866
    25  H    2.118110   2.451585   2.675122   3.158085   1.089144
    26  H    3.848413   3.778073   4.554475   2.999953   2.485228
    27  Cu   2.057662   4.301036   2.531654   2.048603   2.922781
    28  Cl   3.124990   5.113576   2.906956   4.240534   4.436481
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.720460   0.000000
    23  H    4.166388   2.914662   0.000000
    24  O    2.865638   1.303808   4.029806   0.000000
    25  H    2.545352   2.135883   2.279072   2.647295   0.000000
    26  H    2.537588   1.908914   4.226723   0.958938   2.374423
    27  Cu   4.489622   2.788780   2.562958   4.042922   3.827604
    28  Cl   5.895237   4.821240   3.399215   6.117452   5.241049
                   26         27         28
    26  H    0.000000
    27  Cu   4.685185   0.000000
    28  Cl   6.633381   2.199197   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 6.71D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.464601    2.122705    0.918068
      2          6           0       -2.549941    0.692697    0.384412
      3          1           0       -1.428349    2.438444    0.989989
      4          1           0       -2.921745    2.178097    1.901565
      5          1           0       -2.991733    2.815689    0.270635
      6          7           0       -1.777592   -0.230570    1.234077
      7          1           0       -2.220685   -1.140333    1.260012
      8          1           0       -1.752258    0.115968    2.182319
      9          6           0       -1.976571    0.663338   -1.026569
     10          1           0       -3.590527    0.374881    0.356266
     11          8           0       -2.756142    1.058755   -2.009594
     12          1           0       -3.663550    1.215539   -1.746579
     13          8           0       -0.827489    0.378557   -1.237498
     14          1           0        1.762814    0.308735   -2.133182
     15          6           0        2.777216    0.369182   -1.749193
     16          7           0        2.075082   -1.128684    0.063131
     17          1           0        3.387613   -0.377120   -2.246879
     18          1           0        2.077206   -1.772602   -0.716313
     19          8           0        0.912113    1.074329    0.890025
     20          6           0        2.785419    0.114881   -0.241513
     21          1           0        3.180168    1.346405   -1.994357
     22          6           0        2.045109    1.232094    0.475355
     23          1           0        2.485353   -1.625765    0.841526
     24          8           0        2.617802    2.395343    0.612434
     25          1           0        3.811077    0.083364    0.123543
     26          1           0        3.514085    2.434347    0.273734
     27         29           0        0.096842   -0.763186    0.495509
     28         17           0       -0.577080   -2.774926   -0.083458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6225158      0.4348355      0.3372677
 Leave Link  202 at Sat Jul 24 04:27:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1601.2806214531 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 04:27:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.17D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 04:27:56 2021, MaxMem=  4294967296 cpu:        13.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 04:27:56 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999563    0.010752   -0.004073    0.027244 Ang=   3.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999673   -0.007601    0.002930   -0.024228 Ang=  -2.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.30D-01
 Max alpha theta= 10.959 degrees.
 Max  beta theta= 10.975 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 Leave Link  401 at Sat Jul 24 04:28:00 2021, MaxMem=  4294967296 cpu:        46.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48496688446    
 DIIS: error= 4.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48496688446     IErMin= 1 ErrMin= 4.40D-03
 ErrMax= 4.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 4.20D-02
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.957 Goal=   None    Shift=    0.000
 Gap=   223.368 Goal=   None    Shift=    0.000
 GapD=  108.957 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.10D-03 MaxDP=1.48D+00              OVMax= 8.63D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.17D-03    CP:  1.08D+00
 E= -2747.48616830642     Delta-E=       -0.001201421961 Rises=F Damp=F
 DIIS: error= 4.39D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48616830642     IErMin= 2 ErrMin= 4.39D-04
 ErrMax= 4.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 4.20D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03
 Coeff-Com:  0.467D-01 0.953D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.465D-01 0.953D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.45D-04 MaxDP=6.99D-02 DE=-1.20D-03 OVMax= 7.74D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.47D-04    CP:  1.08D+00  1.02D+00
 E= -2747.48612667985     Delta-E=        0.000041626571 Rises=F Damp=F
 DIIS: error= 5.25D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.48616830642     IErMin= 2 ErrMin= 4.39D-04
 ErrMax= 5.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.34D-03
 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01
 Coeff-Com: -0.355D-02 0.531D+00 0.473D+00
 Coeff-En:   0.000D+00 0.536D+00 0.464D+00
 Coeff:     -0.108D-02 0.534D+00 0.467D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.02D-04 MaxDP=5.83D-02 DE= 4.16D-05 OVMax= 4.04D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  1.08D+00  1.05D+00  5.56D-01
 E= -2747.48642909666     Delta-E=       -0.000302416811 Rises=F Damp=F
 DIIS: error= 5.49D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48642909666     IErMin= 4 ErrMin= 5.49D-05
 ErrMax= 5.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-02 0.189D+00 0.184D+00 0.630D+00
 Coeff:     -0.239D-02 0.189D+00 0.184D+00 0.630D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.64D-05 MaxDP=1.03D-02 DE=-3.02D-04 OVMax= 5.53D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.69D-05    CP:  1.08D+00  1.05D+00  5.41D-01  9.02D-01
 E= -2747.48643263937     Delta-E=       -0.000003542712 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48643263937     IErMin= 5 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 1.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-03-0.386D-01-0.253D-01 0.283D+00 0.781D+00
 Coeff:     -0.252D-03-0.386D-01-0.253D-01 0.283D+00 0.781D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.66D-05 MaxDP=5.83D-03 DE=-3.54D-06 OVMax= 4.34D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.08D+00  1.06D+00  5.74D-01  1.15D+00  8.12D-01
 E= -2747.48643400276     Delta-E=       -0.000001363384 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48643400276     IErMin= 6 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-07 BMatP= 3.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.416D-01-0.331D-01 0.768D-01 0.408D+00 0.590D+00
 Coeff:      0.136D-03-0.416D-01-0.331D-01 0.768D-01 0.408D+00 0.590D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=2.54D-03 DE=-1.36D-06 OVMax= 2.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.08D+00  1.06D+00  5.77D-01  1.14D+00  1.01D+00
                    CP:  8.98D-01
 E= -2747.48643447492     Delta-E=       -0.000000472165 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48643447492     IErMin= 6 ErrMin= 2.21D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 9.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-04-0.521D-02-0.471D-02-0.369D-01-0.204D-01 0.192D+00
 Coeff-Com:  0.875D+00
 Coeff:      0.932D-04-0.521D-02-0.471D-02-0.369D-01-0.204D-01 0.192D+00
 Coeff:      0.875D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=3.22D-03 DE=-4.72D-07 OVMax= 3.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.20D-06    CP:  1.08D+00  1.06D+00  5.88D-01  1.18D+00  1.05D+00
                    CP:  1.37D+00  1.64D+00
 E= -2747.48643492168     Delta-E=       -0.000000446755 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48643492168     IErMin= 8 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 3.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-04 0.319D-01 0.252D-01-0.868D-01-0.354D+00-0.400D+00
 Coeff-Com:  0.556D+00 0.123D+01
 Coeff:     -0.622D-04 0.319D-01 0.252D-01-0.868D-01-0.354D+00-0.400D+00
 Coeff:      0.556D+00 0.123D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=4.44D-03 DE=-4.47D-07 OVMax= 6.80D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  1.08D+00  1.06D+00  6.02D-01  1.18D+00  1.22D+00
                    CP:  1.86D+00  3.00D+00  2.24D+00
 E= -2747.48643558973     Delta-E=       -0.000000668048 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48643558973     IErMin= 9 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-04 0.457D-04-0.331D-03 0.488D-01 0.697D-01-0.108D+00
 Coeff-Com: -0.820D+00-0.272D+00 0.208D+01
 Coeff:     -0.696D-04 0.457D-04-0.331D-03 0.488D-01 0.697D-01-0.108D+00
 Coeff:     -0.820D+00-0.272D+00 0.208D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.57D-05 MaxDP=7.16D-03 DE=-6.68D-07 OVMax= 1.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  1.08D+00  1.06D+00  6.22D-01  1.18D+00  1.44D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48643621609     Delta-E=       -0.000000626364 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48643621609     IErMin=10 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-04-0.154D-01-0.125D-01 0.502D-01 0.183D+00 0.186D+00
 Coeff-Com: -0.355D+00-0.702D+00 0.337D+00 0.133D+01
 Coeff:      0.160D-04-0.154D-01-0.125D-01 0.502D-01 0.183D+00 0.186D+00
 Coeff:     -0.355D+00-0.702D+00 0.337D+00 0.133D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=4.22D-03 DE=-6.26D-07 OVMax= 5.93D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.37D-06    CP:  1.08D+00  1.07D+00  6.34D-01  1.16D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2747.48643635572     Delta-E=       -0.000000139633 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48643635572     IErMin=11 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.505D-02-0.409D-02 0.866D-02 0.464D-01 0.775D-01
 Coeff-Com: -0.179D-02-0.176D+00-0.194D+00 0.417D+00 0.831D+00
 Coeff:      0.166D-04-0.505D-02-0.409D-02 0.866D-02 0.464D-01 0.775D-01
 Coeff:     -0.179D-02-0.176D+00-0.194D+00 0.417D+00 0.831D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.05D-06 MaxDP=7.80D-04 DE=-1.40D-07 OVMax= 9.60D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.08D+00  1.07D+00  6.36D-01  1.16D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.25D+00
 E= -2747.48643636415     Delta-E=       -0.000000008424 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48643636415     IErMin=12 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 5.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-05 0.279D-02 0.232D-02-0.103D-01-0.353D-01-0.286D-01
 Coeff-Com:  0.839D-01 0.141D+00-0.127D+00-0.236D+00 0.164D+00 0.104D+01
 Coeff:     -0.128D-05 0.279D-02 0.232D-02-0.103D-01-0.353D-01-0.286D-01
 Coeff:      0.839D-01 0.141D+00-0.127D+00-0.236D+00 0.164D+00 0.104D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=2.90D-04 DE=-8.42D-09 OVMax= 4.74D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  1.08D+00  1.07D+00  6.38D-01  1.17D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.32D+00  1.38D+00
 E= -2747.48643636728     Delta-E=       -0.000000003130 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48643636728     IErMin=13 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-10 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05 0.168D-02 0.140D-02-0.342D-02-0.158D-01-0.262D-01
 Coeff-Com:  0.109D-01 0.609D-01 0.418D-01-0.137D+00-0.226D+00 0.110D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.452D-05 0.168D-02 0.140D-02-0.342D-02-0.158D-01-0.262D-01
 Coeff:      0.109D-01 0.609D-01 0.418D-01-0.137D+00-0.226D+00 0.110D+00
 Coeff:      0.118D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.64D-04 DE=-3.13D-09 OVMax= 3.57D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  1.08D+00  1.07D+00  6.39D-01  1.17D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.35D+00  1.57D+00  1.76D+00
 E= -2747.48643636964     Delta-E=       -0.000000002365 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48643636964     IErMin=14 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 9.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-07-0.188D-02-0.157D-02 0.739D-02 0.249D-01 0.183D-01
 Coeff-Com: -0.626D-01-0.974D-01 0.100D+00 0.162D+00-0.163D+00-0.781D+00
 Coeff-Com:  0.167D+00 0.163D+01
 Coeff:     -0.141D-07-0.188D-02-0.157D-02 0.739D-02 0.249D-01 0.183D-01
 Coeff:     -0.626D-01-0.974D-01 0.100D+00 0.162D+00-0.163D+00-0.781D+00
 Coeff:      0.167D+00 0.163D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.11D-04 DE=-2.36D-09 OVMax= 5.16D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.08D+00  1.07D+00  6.40D-01  1.17D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.40D+00  1.84D+00  2.94D+00  2.18D+00
 E= -2747.48643637226     Delta-E=       -0.000000002614 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48643637226     IErMin=15 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-05-0.188D-02-0.160D-02 0.512D-02 0.202D-01 0.265D-01
 Coeff-Com: -0.304D-01-0.781D-01 0.422D-02 0.156D+00 0.104D+00-0.366D+00
 Coeff-Com: -0.800D+00 0.575D+00 0.139D+01
 Coeff:      0.326D-05-0.188D-02-0.160D-02 0.512D-02 0.202D-01 0.265D-01
 Coeff:     -0.304D-01-0.781D-01 0.422D-02 0.156D+00 0.104D+00-0.366D+00
 Coeff:     -0.800D+00 0.575D+00 0.139D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.92D-04 DE=-2.61D-09 OVMax= 5.19D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  1.08D+00  1.07D+00  6.41D-01  1.17D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.45D+00  2.09D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2747.48643637377     Delta-E=       -0.000000001510 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48643637377     IErMin=16 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 2.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05 0.336D-04 0.976D-05-0.101D-02-0.212D-02 0.266D-02
 Coeff-Com:  0.154D-01 0.704D-02-0.384D-01-0.736D-02 0.107D+00 0.180D+00
 Coeff-Com: -0.375D+00-0.441D+00 0.518D+00 0.103D+01
 Coeff:      0.130D-05 0.336D-04 0.976D-05-0.101D-02-0.212D-02 0.266D-02
 Coeff:      0.154D-01 0.704D-02-0.384D-01-0.736D-02 0.107D+00 0.180D+00
 Coeff:     -0.375D+00-0.441D+00 0.518D+00 0.103D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.35D-07 MaxDP=1.05D-04 DE=-1.51D-09 OVMax= 2.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.08D+00  1.07D+00  6.41D-01  1.17D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.48D+00  2.19D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.53D+00
 E= -2747.48643637408     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 9.54D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48643637408     IErMin=17 ErrMin= 9.54D-08
 ErrMax= 9.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 9.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-06 0.592D-03 0.491D-03-0.208D-02-0.724D-02-0.693D-02
 Coeff-Com:  0.180D-01 0.265D-01-0.206D-01-0.511D-01 0.224D-01 0.201D+00
 Coeff-Com:  0.527D-01-0.383D+00-0.173D+00 0.507D+00 0.816D+00
 Coeff:     -0.355D-06 0.592D-03 0.491D-03-0.208D-02-0.724D-02-0.693D-02
 Coeff:      0.180D-01 0.265D-01-0.206D-01-0.511D-01 0.224D-01 0.201D+00
 Coeff:      0.527D-01-0.383D+00-0.173D+00 0.507D+00 0.816D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=4.19D-05 DE=-3.16D-10 OVMax= 9.56D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.15D-08    CP:  1.08D+00  1.07D+00  6.41D-01  1.17D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.49D+00  2.22D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.68D+00  1.33D+00
 E= -2747.48643637413     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48643637413     IErMin=18 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 2.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-06 0.182D-03 0.156D-03-0.447D-03-0.187D-02-0.279D-02
 Coeff-Com:  0.281D-02 0.674D-02 0.131D-02-0.146D-01-0.150D-01 0.278D-01
 Coeff-Com:  0.903D-01-0.280D-01-0.162D+00-0.483D-01 0.251D+00 0.892D+00
 Coeff:     -0.375D-06 0.182D-03 0.156D-03-0.447D-03-0.187D-02-0.279D-02
 Coeff:      0.281D-02 0.674D-02 0.131D-02-0.146D-01-0.150D-01 0.278D-01
 Coeff:      0.903D-01-0.280D-01-0.162D+00-0.483D-01 0.251D+00 0.892D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.11D-05 DE=-5.00D-11 OVMax= 2.78D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.43D-08    CP:  1.08D+00  1.07D+00  6.41D-01  1.17D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.49D+00  2.23D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.71D+00  1.38D+00  1.11D+00
 E= -2747.48643637413     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.48643637413     IErMin=19 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 5.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-07-0.109D-03-0.869D-04 0.442D-03 0.147D-02 0.936D-03
 Coeff-Com: -0.401D-02-0.548D-02 0.649D-02 0.944D-02-0.115D-01-0.478D-01
 Coeff-Com:  0.152D-01 0.993D-01-0.610D-02-0.156D+00-0.144D+00 0.304D+00
 Coeff-Com:  0.937D+00
 Coeff:     -0.230D-07-0.109D-03-0.869D-04 0.442D-03 0.147D-02 0.936D-03
 Coeff:     -0.401D-02-0.548D-02 0.649D-02 0.944D-02-0.115D-01-0.478D-01
 Coeff:      0.152D-01 0.993D-01-0.610D-02-0.156D+00-0.144D+00 0.304D+00
 Coeff:      0.937D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=4.93D-06 DE= 1.82D-12 OVMax= 1.44D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.08D+00  1.07D+00  6.41D-01  1.17D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.49D+00  2.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.40D+00  1.15D+00  1.37D+00
 E= -2747.48643637413     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48643637413     IErMin=20 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-06-0.854D-04-0.708D-04 0.255D-03 0.990D-03 0.109D-02
 Coeff-Com: -0.194D-02-0.359D-02 0.141D-02 0.710D-02 0.154D-02-0.223D-01
 Coeff-Com: -0.225D-01 0.364D-01 0.476D-01-0.301D-01-0.122D+00-0.185D+00
 Coeff-Com:  0.277D+00 0.101D+01
 Coeff:      0.106D-06-0.854D-04-0.708D-04 0.255D-03 0.990D-03 0.109D-02
 Coeff:     -0.194D-02-0.359D-02 0.141D-02 0.710D-02 0.154D-02-0.223D-01
 Coeff:     -0.225D-01 0.364D-01 0.476D-01-0.301D-01-0.122D+00-0.185D+00
 Coeff:      0.277D+00 0.101D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.72D-06 DE=-3.64D-12 OVMax= 9.83D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48643637423     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48643637423     IErMin=20 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 6.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-04 0.409D-04-0.195D-03-0.678D-03-0.446D-03 0.158D-02
 Coeff-Com:  0.264D-02-0.255D-02-0.451D-02 0.380D-02 0.200D-01-0.102D-02
 Coeff-Com: -0.415D-01-0.545D-02 0.619D-01 0.699D-01-0.784D-01-0.381D+00
 Coeff-Com: -0.192D+00 0.155D+01
 Coeff:      0.511D-04 0.409D-04-0.195D-03-0.678D-03-0.446D-03 0.158D-02
 Coeff:      0.264D-02-0.255D-02-0.451D-02 0.380D-02 0.200D-01-0.102D-02
 Coeff:     -0.415D-01-0.545D-02 0.619D-01 0.699D-01-0.784D-01-0.381D+00
 Coeff:     -0.192D+00 0.155D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=5.69D-06 DE=-9.28D-11 OVMax= 1.07D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.77D-08    CP:  1.00D+00
 E= -2747.48643637426     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48643637426     IErMin=20 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 3.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-06 0.412D-05 0.744D-05-0.753D-04 0.622D-05-0.487D-04
 Coeff-Com:  0.381D-03-0.356D-03-0.150D-02 0.564D-03 0.728D-02 0.703D-03
 Coeff-Com: -0.162D-01-0.453D-02 0.295D-01 0.989D-01-0.328D-01-0.454D+00
 Coeff-Com: -0.324D+00 0.170D+01
 Coeff:     -0.330D-06 0.412D-05 0.744D-05-0.753D-04 0.622D-05-0.487D-04
 Coeff:      0.381D-03-0.356D-03-0.150D-02 0.564D-03 0.728D-02 0.703D-03
 Coeff:     -0.162D-01-0.453D-02 0.295D-01 0.989D-01-0.328D-01-0.454D+00
 Coeff:     -0.324D+00 0.170D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.35D-08 MaxDP=5.79D-06 DE=-3.09D-11 OVMax= 1.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.30D+00
 E= -2747.48643637414     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48643637426     IErMin=20 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-14 BMatP= 1.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-04 0.400D-04-0.444D-04-0.283D-03-0.221D-03 0.744D-03
 Coeff-Com:  0.350D-03-0.176D-02-0.474D-02 0.417D-02 0.115D-01-0.412D-02
 Coeff-Com: -0.208D-01-0.186D-01 0.419D-01 0.156D+00 0.360D-01-0.686D+00
 Coeff-Com: -0.540D-01 0.154D+01
 Coeff:      0.225D-04 0.400D-04-0.444D-04-0.283D-03-0.221D-03 0.744D-03
 Coeff:      0.350D-03-0.176D-02-0.474D-02 0.417D-02 0.115D-01-0.412D-02
 Coeff:     -0.208D-01-0.186D-01 0.419D-01 0.156D+00 0.360D-01-0.686D+00
 Coeff:     -0.540D-01 0.154D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=4.44D-06 DE= 1.13D-10 OVMax= 1.01D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.45D-09    CP:  1.00D+00  1.36D+00  1.94D+00
 E= -2747.48643637426     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 7.34D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48643637426     IErMin=20 ErrMin= 7.34D-09
 ErrMax= 7.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 9.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-05 0.353D-04 0.344D-04-0.404D-05-0.215D-03 0.137D-03
 Coeff-Com:  0.888D-03-0.318D-03-0.379D-02-0.719D-03 0.903D-02 0.276D-02
 Coeff-Com: -0.170D-01-0.577D-01 0.157D-01 0.263D+00 0.230D+00-0.105D+01
 Coeff-Com: -0.600D-01 0.166D+01
 Coeff:      0.211D-05 0.353D-04 0.344D-04-0.404D-05-0.215D-03 0.137D-03
 Coeff:      0.888D-03-0.318D-03-0.379D-02-0.719D-03 0.903D-02 0.276D-02
 Coeff:     -0.170D-01-0.577D-01 0.157D-01 0.263D+00 0.230D+00-0.105D+01
 Coeff:     -0.600D-01 0.166D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.40D-08 MaxDP=4.46D-06 DE=-1.20D-10 OVMax= 8.94D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.48D-09    CP:  1.00D+00  1.58D+00  2.74D+00  1.34D+00
 E= -2747.48643637426     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 3.18D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48643637426     IErMin=20 ErrMin= 3.18D-09
 ErrMax= 3.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 4.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.02D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.22D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.23D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.28D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.29D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.346D-03 0.611D-03-0.211D-02-0.242D-02 0.369D-02 0.674D-02
 Coeff-Com:  0.162D-02-0.261D-01-0.550D-01 0.396D-01 0.303D+00-0.179D+00
 Coeff-Com: -0.603D+00 0.269D+00 0.124D+01
 Coeff:      0.346D-03 0.611D-03-0.211D-02-0.242D-02 0.369D-02 0.674D-02
 Coeff:      0.162D-02-0.261D-01-0.550D-01 0.396D-01 0.303D+00-0.179D+00
 Coeff:     -0.603D+00 0.269D+00 0.124D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.68D-06 DE= 7.28D-12 OVMax= 4.29D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.94D-09    CP:  1.00D+00  1.90D+00  3.00D+00  1.41D+00  1.83D+00
 E= -2747.48643637426     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 9.91D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.48643637426     IErMin=16 ErrMin= 9.91D-10
 ErrMax= 9.91D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.61D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.286D-03 0.385D-04-0.508D-03-0.435D-03 0.933D-03 0.241D-02
 Coeff-Com:  0.166D-02-0.182D-01-0.241D-01 0.669D-01 0.117D+00-0.229D+00
 Coeff-Com: -0.228D+00 0.492D+00 0.819D+00
 Coeff:      0.286D-03 0.385D-04-0.508D-03-0.435D-03 0.933D-03 0.241D-02
 Coeff:      0.166D-02-0.182D-01-0.241D-01 0.669D-01 0.117D+00-0.229D+00
 Coeff:     -0.228D+00 0.492D+00 0.819D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.32D-09 MaxDP=2.78D-07 DE=-1.82D-12 OVMax= 1.22D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48643637     A.U. after   26 cycles
            NFock= 26  Conv=0.23D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739264053627D+03 PE=-9.710694074316D+03 EE= 2.622662962862D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sat Jul 24 04:31:43 2021, MaxMem=  4294967296 cpu:      3559.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19414623D+03


 **** Warning!!: The largest beta MO coefficient is  0.18277578D+03

 Leave Link  801 at Sat Jul 24 04:31:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 04:31:44 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 04:31:44 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 04:36:14 2021, MaxMem=  4294967296 cpu:      4296.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.97D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+01 5.27D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-01 1.87D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-03 5.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.12D-05 6.19D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.01D-07 5.12D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-09 4.75D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-11 3.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.38D-13 3.03D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-15 5.64D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-16 1.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 04:54:26 2021, MaxMem=  4294967296 cpu:     17444.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 04:54:28 2021, MaxMem=  4294967296 cpu:        16.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 04:54:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 04:58:19 2021, MaxMem=  4294967296 cpu:      3686.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.22757724D+00 1.98255091D+00 9.87808717D-01
 Polarizability= 1.37805531D+02 1.36866638D+00 1.24417314D+02
                -4.47295933D+00 3.24838656D+00 1.04303903D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000097181    0.000153816   -0.000258001
      2        6           0.000521778    0.001554821    0.000295173
      3        1          -0.000192158    0.000006222   -0.000019887
      4        1          -0.000049824    0.000014269    0.000062570
      5        1          -0.000023125   -0.000061468   -0.000009917
      6        7           0.000893373    0.001209312   -0.000016625
      7        1           0.000361258   -0.000143531   -0.000193812
      8        1          -0.000424638   -0.000112264   -0.000054004
      9        6          -0.002234811   -0.003217293   -0.002012084
     10        1          -0.000107066   -0.000266482    0.000194428
     11        8           0.000785871    0.000585639   -0.000103126
     12        1          -0.000015163    0.000111315   -0.000018289
     13        8           0.002691398    0.001075351    0.003652492
     14        1           0.000054075   -0.000948620    0.000178122
     15        6          -0.000397357   -0.000824749    0.000693753
     16        7          -0.000760140    0.001196449   -0.000812229
     17        1           0.000128217    0.000054466   -0.000150261
     18        1           0.000012309   -0.000069077    0.000163661
     19        8           0.002978123    0.001683557   -0.004404880
     20        6          -0.000007648   -0.000355291   -0.000123463
     21        1           0.000227434    0.000063826    0.000191072
     22        6          -0.000951052    0.000025748    0.000762116
     23        1           0.000172171   -0.000042243   -0.000055119
     24        8          -0.000103965    0.000017301    0.000133222
     25        1          -0.000099133    0.000135723   -0.000087785
     26        1           0.000004131    0.000004552   -0.000018159
     27       29          -0.003876848   -0.005039188    0.004895120
     28       17           0.000315610    0.003187839   -0.002884086
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005039188 RMS     0.001417145
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 04:58:19 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008369568 RMS     0.000951649
 Search for a local minimum.
 Step number  24 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95165D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1  1
 ITU=  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00007   0.00092   0.00224   0.00231   0.00282
     Eigenvalues ---    0.00332   0.00370   0.00919   0.01134   0.01196
     Eigenvalues ---    0.01316   0.02065   0.02712   0.02962   0.03242
     Eigenvalues ---    0.03286   0.04058   0.04275   0.04525   0.04538
     Eigenvalues ---    0.04719   0.04827   0.04910   0.05149   0.05472
     Eigenvalues ---    0.05608   0.05751   0.05917   0.06083   0.06665
     Eigenvalues ---    0.08062   0.09039   0.10337   0.11588   0.13236
     Eigenvalues ---    0.14095   0.14321   0.16006   0.16296   0.16518
     Eigenvalues ---    0.16574   0.16647   0.17806   0.17966   0.19117
     Eigenvalues ---    0.20522   0.20685   0.21600   0.22662   0.23421
     Eigenvalues ---    0.25770   0.27566   0.29486   0.31126   0.31366
     Eigenvalues ---    0.34277   0.34974   0.35038   0.36108   0.36298
     Eigenvalues ---    0.36337   0.36724   0.36879   0.38432   0.40125
     Eigenvalues ---    0.45268   0.46211   0.47482   0.47574   0.48330
     Eigenvalues ---    0.49511   0.51308   0.53372   0.56221   0.56598
     Eigenvalues ---    0.86788   0.93100   2.40234
 Eigenvalue     1 is  -7.14D-05 should be greater than     0.000000 Eigenvector:
                          D52       D63       D64       D42       R15
   1                   -0.57512   0.55381   0.54702  -0.14370  -0.08369
                          D40       D41       D27       A46       A45
   1                   -0.07385  -0.06254  -0.05286   0.04817  -0.04317
 RFO step:  Lambda=-1.68149824D-03 EMin=-7.13622105D-05
 Quintic linear search produced a step of  0.00030.
 Iteration  1 RMS(Cart)=  0.08206956 RMS(Int)=  0.02328246
 Iteration  2 RMS(Cart)=  0.00665324 RMS(Int)=  0.00060352
 Iteration  3 RMS(Cart)=  0.00038213 RMS(Int)=  0.00048881
 Iteration  4 RMS(Cart)=  0.00000384 RMS(Int)=  0.00048880
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00048880
 ITry= 1 IFail=0 DXMaxC= 3.17D-01 DCOld= 1.00D+10 DXMaxT= 4.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88887   0.00003   0.00000   0.00098   0.00098   2.88985
    R2        2.05162  -0.00017   0.00000  -0.00055  -0.00055   2.05107
    R3        2.05217  -0.00002   0.00000  -0.00010  -0.00010   2.05207
    R4        2.05039   0.00005   0.00000   0.00012   0.00012   2.05051
    R5        2.78430   0.00120   0.00000  -0.00045  -0.00045   2.78385
    R6        2.87864  -0.00017   0.00000   0.00091   0.00091   2.87956
    R7        2.05678   0.00006   0.00000   0.00055   0.00055   2.05733
    R8        1.91290  -0.00031   0.00000   0.00043   0.00043   1.91332
    R9        1.90843   0.00013   0.00000   0.00064   0.00064   1.90907
   R10        2.48585  -0.00076   0.00000  -0.00105  -0.00105   2.48480
   R11        2.27238   0.00055   0.00000   0.00373   0.00373   2.27611
   R12        1.80975   0.00001   0.00000   0.00017   0.00017   1.80991
   R13        4.29316  -0.00021   0.00000   0.02964   0.02963   4.32280
   R14        2.05287  -0.00004   0.00000  -0.00094  -0.00076   2.05210
   R15        8.27722   0.00062   0.00001   0.12500   0.12506   8.40228
   R16        2.05037   0.00004   0.00000   0.00027   0.00027   2.05064
   R17        2.88939   0.00089   0.00000   0.00280   0.00308   2.89247
   R18        2.05054   0.00002   0.00000   0.00029   0.00029   2.05083
   R19        9.24062  -0.00014   0.00001   0.04269   0.04271   9.28334
   R20        1.91056   0.00011   0.00000   0.00035   0.00035   1.91091
   R21        2.76691   0.00121   0.00000   0.00366   0.00366   2.77057
   R22        1.90975   0.00007   0.00000   0.00006   0.00006   1.90981
   R23        2.29935  -0.00122   0.00000  -0.00165  -0.00162   2.29774
   R24        3.87130   0.00051   0.00001   0.02450   0.02420   3.89549
   R25        2.87221  -0.00026   0.00000  -0.00250  -0.00219   2.87002
   R26        2.05818  -0.00004   0.00000  -0.00005  -0.00005   2.05813
   R27        2.46384  -0.00009   0.00000   0.00075   0.00075   2.46460
   R28        1.81213   0.00000   0.00000  -0.00008  -0.00008   1.81205
   R29        4.15588   0.00079   0.00001   0.01816   0.01784   4.17372
    A1        1.92672   0.00013   0.00000   0.00198   0.00198   1.92870
    A2        1.91810  -0.00009   0.00000  -0.00155  -0.00155   1.91655
    A3        1.94123   0.00005   0.00000   0.00128   0.00128   1.94251
    A4        1.90389  -0.00001   0.00000  -0.00037  -0.00037   1.90352
    A5        1.89388  -0.00006   0.00000  -0.00006  -0.00006   1.89382
    A6        1.87896  -0.00002   0.00000  -0.00138  -0.00138   1.87758
    A7        1.93435  -0.00019   0.00000  -0.00328  -0.00334   1.93101
    A8        1.89691   0.00078  -0.00001   0.00696   0.00695   1.90385
    A9        1.91298  -0.00024   0.00000  -0.00351  -0.00350   1.90948
   A10        1.90156  -0.00044   0.00001   0.00916   0.00916   1.91072
   A11        1.91039   0.00036   0.00000   0.00088   0.00089   1.91128
   A12        1.90740  -0.00028   0.00000  -0.01027  -0.01026   1.89714
   A13        1.92676   0.00054   0.00000   0.00499   0.00499   1.93176
   A14        1.91728  -0.00062   0.00000  -0.00408  -0.00408   1.91320
   A15        1.87059  -0.00004   0.00000  -0.00201  -0.00200   1.86859
   A16        2.05254   0.00214   0.00000  -0.00425  -0.00433   2.04821
   A17        2.12553  -0.00262   0.00000   0.01268   0.01261   2.13814
   A18        2.10181   0.00060   0.00000  -0.00670  -0.00678   2.09504
   A19        1.98831  -0.00011   0.00000   0.00206   0.00206   1.99037
   A20        1.95412  -0.00837  -0.00001  -0.01620  -0.01620   1.93792
   A21        1.90172   0.00012   0.00000   0.00432   0.00424   1.90596
   A22        1.92229   0.00011   0.00000   0.00490   0.00482   1.92711
   A23        1.89337  -0.00015   0.00000  -0.00103  -0.00172   1.89166
   A24        1.91228  -0.00010   0.00000  -0.00301  -0.00337   1.90891
   A25        1.88273  -0.00010   0.00000  -0.00374  -0.00430   1.87843
   A26        1.67086  -0.00023   0.00000  -0.03179  -0.03185   1.63901
   A27        1.95043   0.00012   0.00000  -0.00143   0.00027   1.95070
   A28        1.11614  -0.00009   0.00000  -0.01612  -0.01570   1.10044
   A29        2.71589   0.00036   0.00000   0.04279   0.04234   2.75823
   A30        1.96006  -0.00014   0.00000  -0.00199  -0.00199   1.95807
   A31        1.85426   0.00014   0.00000  -0.00018  -0.00019   1.85407
   A32        1.96174  -0.00022   0.00000  -0.00262  -0.00262   1.95912
   A33        2.00560  -0.00078  -0.00001  -0.00450  -0.00635   1.99926
   A34        1.92178   0.00089   0.00000   0.00834   0.00771   1.92949
   A35        1.91794  -0.00046   0.00000   0.00015   0.00097   1.91890
   A36        1.91811  -0.00008   0.00000  -0.00192  -0.00179   1.91631
   A37        1.86488  -0.00017   0.00000  -0.00099  -0.00118   1.86370
   A38        1.94180  -0.00036   0.00000  -0.00457  -0.00440   1.93739
   A39        1.89850   0.00017   0.00000  -0.00105  -0.00136   1.89714
   A40        2.11644  -0.00009   0.00000   0.00145   0.00081   2.11726
   A41        2.08157  -0.00001   0.00000  -0.00071  -0.00041   2.08116
   A42        2.08455   0.00010   0.00000  -0.00066  -0.00032   2.08423
   A43        1.99292   0.00001   0.00000  -0.00041  -0.00041   1.99252
   A44        1.42836  -0.00008   0.00000  -0.00175  -0.00110   1.42726
   A45        1.70543   0.00010   0.00000   0.03099   0.03171   1.73713
   A46        3.02452   0.00123   0.00001  -0.00398  -0.00645   3.01807
   A47        0.81687  -0.00074  -0.00001  -0.01463  -0.01689   0.79997
   A48        0.78315  -0.00076  -0.00001  -0.00363  -0.00601   0.77714
    D1        0.99065  -0.00014   0.00000   0.00031   0.00030   0.99095
    D2       -1.09852   0.00001   0.00000  -0.01336  -0.01337  -1.11189
    D3        3.10112   0.00003   0.00000  -0.00300  -0.00300   3.09812
    D4       -1.11015  -0.00015   0.00000   0.00049   0.00049  -1.10967
    D5        3.08386   0.00001   0.00000  -0.01318  -0.01318   3.07068
    D6        1.00031   0.00002   0.00000  -0.00282  -0.00281   0.99750
    D7        3.09402  -0.00010   0.00000   0.00241   0.00240   3.09642
    D8        1.00484   0.00006   0.00000  -0.01126  -0.01127   0.99358
    D9       -1.07870   0.00008   0.00000  -0.00090  -0.00090  -1.07960
   D10        2.56054  -0.00019  -0.00002   0.01697   0.01695   2.57749
   D11        0.50134  -0.00009  -0.00002   0.01890   0.01889   0.52023
   D12       -1.63626   0.00038  -0.00002   0.02933   0.02930  -1.60695
   D13        2.58773   0.00048  -0.00002   0.03127   0.03124   2.61897
   D14        0.44855  -0.00001  -0.00001   0.02286   0.02285   0.47140
   D15       -1.61066   0.00009  -0.00001   0.02480   0.02479  -1.58587
   D16       -1.40848  -0.00075  -0.00003   0.03047   0.03044  -1.37804
   D17        1.64623   0.00078  -0.00004   0.05279   0.05281   1.69904
   D18        2.76522  -0.00073  -0.00003   0.02477   0.02468   2.78989
   D19       -0.46326   0.00081  -0.00004   0.04710   0.04706  -0.41621
   D20        0.67855  -0.00074  -0.00003   0.02432   0.02427   0.70282
   D21       -2.54993   0.00079  -0.00004   0.04665   0.04665  -2.50328
   D22       -0.14071   0.00059  -0.00001   0.01540   0.01529  -0.12542
   D23        3.08653  -0.00075   0.00000  -0.00762  -0.00752   3.07901
   D24        0.34932  -0.00359   0.00007  -0.09021  -0.09015   0.25918
   D25       -2.88157  -0.00195   0.00006  -0.06710  -0.06703  -2.94860
   D26       -1.77613  -0.00059  -0.00005   0.05546   0.05607  -1.72006
   D27        1.48341  -0.00183  -0.00006   0.06172   0.06100   1.54441
   D28        0.90421   0.00008   0.00001   0.03452   0.03426   0.93848
   D29       -1.14540   0.00004   0.00000   0.03065   0.03048  -1.11491
   D30        3.04918   0.00017   0.00000   0.03305   0.03267   3.08185
   D31       -1.18743  -0.00007   0.00000   0.02805   0.02816  -1.15926
   D32        3.04615  -0.00012   0.00000   0.02418   0.02438   3.07053
   D33        0.95754   0.00001   0.00000   0.02658   0.02657   0.98411
   D34        3.01003   0.00005   0.00000   0.03561   0.03556   3.04559
   D35        0.96042   0.00000   0.00000   0.03174   0.03178   0.99220
   D36       -1.12819   0.00013   0.00000   0.03414   0.03397  -1.09422
   D37        0.32762  -0.00033   0.00000  -0.01401  -0.01396   0.31366
   D38       -1.72199  -0.00037   0.00000  -0.01788  -0.01774  -1.73973
   D39        2.47258  -0.00024   0.00000  -0.01548  -0.01555   2.45703
   D40        2.74818  -0.00014   0.00000   0.03845   0.03851   2.78670
   D41        0.84580  -0.00015   0.00000   0.02548   0.02505   0.87085
   D42       -0.64572  -0.00002   0.00000   0.09383   0.09471  -0.55101
   D43        0.44349   0.00013   0.00000  -0.00582  -0.00605   0.43744
   D44        2.52574  -0.00003   0.00000  -0.00161  -0.00130   2.52443
   D45       -1.68751  -0.00013   0.00000  -0.00603  -0.00609  -1.69360
   D46        2.53331   0.00006   0.00000  -0.00931  -0.00954   2.52377
   D47       -1.66763  -0.00010   0.00000  -0.00510  -0.00479  -1.67242
   D48        0.40231  -0.00020   0.00000  -0.00952  -0.00958   0.39273
   D49       -0.02962  -0.00037   0.00000  -0.02560  -0.02650  -0.05613
   D50        3.07409  -0.00037   0.00000  -0.02313  -0.02408   3.05001
   D51       -1.69759   0.00097   0.00005   0.11916   0.11975  -1.57784
   D52       -0.18532   0.00040   0.00003   0.37285   0.37314   0.18782
   D53        1.79161   0.00028   0.00000   0.02566   0.02500   1.81661
   D54       -1.31203   0.00028   0.00000   0.02318   0.02257  -1.28946
   D55       -0.29311  -0.00043   0.00000   0.01617   0.01591  -0.27720
   D56        2.88642  -0.00042   0.00000   0.01369   0.01348   2.89991
   D57       -2.39105   0.00001   0.00000   0.02275   0.02255  -2.36849
   D58        0.78849   0.00001   0.00000   0.02027   0.02013   0.80861
   D59        3.12457  -0.00001   0.00000  -0.00352  -0.00348   3.12108
   D60       -0.05420  -0.00002   0.00000  -0.00105  -0.00108  -0.05528
   D61        0.98141  -0.00127  -0.00004  -0.09611  -0.09590   0.88551
   D62        1.26755  -0.00102  -0.00004  -0.08700  -0.08686   1.18070
   D63       -0.51455  -0.00087  -0.00003  -0.34702  -0.34661  -0.86116
   D64       -0.22840  -0.00062  -0.00002  -0.33791  -0.33757  -0.56597
         Item               Value     Threshold  Converged?
 Maximum Force            0.008370     0.000450     NO 
 RMS     Force            0.000952     0.000300     NO 
 Maximum Displacement     0.317493     0.001800     NO 
 RMS     Displacement     0.085134     0.001200     NO 
 Predicted change in Energy=-1.250325D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 04:58:20 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.887164   -1.103551   -1.221865
      2          6           0       -2.808661    0.187669   -0.406281
      3          1           0       -1.899888   -1.398359   -1.563081
      4          1           0       -3.530885   -0.955822   -2.083837
      5          1           0       -3.305587   -1.915153   -0.635663
      6          7           0       -2.182436    1.262778   -1.195050
      7          1           0       -2.569988    2.163517   -0.942852
      8          1           0       -2.376583    1.120779   -2.176235
      9          6           0       -1.985132   -0.066171    0.850430
     10          1           0       -3.811814    0.490499   -0.110930
     11          8           0       -2.581299   -0.677840    1.850133
     12          1           0       -3.521463   -0.808734    1.722568
     13          8           0       -0.815524    0.211684    0.924935
     14          1           0        1.655838   -0.044661    1.416476
     15          6           0        2.622210   -0.042895    0.921142
     16          7           0        1.829617    1.794279   -0.515699
     17          1           0        3.306349    0.591183    1.475626
     18          1           0        1.948063    2.285304    0.360320
     19          8           0        0.462295   -0.162994   -1.596943
     20          6           0        2.487881    0.484251   -0.509555
     21          1           0        3.019551   -1.052572    0.942369
     22          6           0        1.612271   -0.450315   -1.325947
     23          1           0        2.197149    2.403849   -1.233137
     24          8           0        2.089143   -1.601386   -1.711413
     25          1           0        3.470392    0.538856   -0.976314
     26          1           0        3.007177   -1.745068   -1.474655
     27         29           0       -0.193886    1.610069   -0.775317
     28         17           0       -0.636514    3.555894    0.171220
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529244   0.000000
     3  H    1.085382   2.163224   0.000000
     4  H    1.085908   2.154848   1.768383   0.000000
     5  H    1.085084   2.172880   1.761581   1.751651   0.000000
     6  N    2.469185   1.473151   2.701283   2.744165   3.416669
     7  H    3.294265   2.061274   3.677048   3.457665   4.155841
     8  H    2.473694   2.046979   2.636144   2.377650   3.528922
     9  C    2.486810   1.523797   2.758084   3.433767   2.714923
    10  H    2.151778   1.088694   3.054830   2.462342   2.513716
    11  O    3.116401   2.427386   3.554363   4.056490   2.869620
    12  H    3.026374   2.456197   3.711153   3.809258   2.613813
    13  O    3.260412   2.396937   3.155679   4.217697   3.627577
    14  H    5.359194   4.827854   4.832541   6.323330   5.685575
    15  C    6.005886   5.595496   5.334606   6.908250   6.408414
    16  N    5.580691   4.909867   5.019876   6.225519   6.335976
    17  H    6.964782   6.410753   6.347986   7.861982   7.379496
    18  H    6.112861   5.254919   5.663530   6.818920   6.799755
    19  O    3.499172   3.498542   2.665929   4.100137   4.265097
    20  C    5.649744   5.305844   4.889443   6.385743   6.271947
    21  H    6.290929   6.109428   5.531521   7.216335   6.575835
    22  C    4.547798   4.560422   3.645584   5.223216   5.177603
    23  H    6.176749   5.536541   5.599229   6.694882   7.020745
    24  O    5.025050   5.375181   3.996947   5.669229   5.509882
    25  H    6.570868   6.314648   5.739077   7.244208   7.214714
    26  H    5.934534   6.221002   4.920092   6.613642   6.370544
    27  Cu   3.849270   2.999409   3.547062   4.408126   4.704187
    28  Cl   5.358782   4.049281   5.398939   5.815346   6.140632
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012488   0.000000
     8  H    1.010238   1.626635   0.000000
     9  C    2.447248   2.920518   3.274566   0.000000
    10  H    2.103950   2.243483   2.592803   2.137958   0.000000
    11  O    3.632937   3.984245   4.414587   1.314899   2.593252
    12  H    3.820556   4.104150   4.498271   1.916335   2.265839
    13  O    2.732688   3.221246   3.588957   1.204465   3.182532
    14  H    4.823050   5.319782   5.525056   3.684771   5.702157
    15  C    5.409960   5.941519   5.994649   4.607943   6.538069
    16  N    4.103727   4.435687   4.571991   4.458687   5.804259
    17  H    6.140872   6.546190   6.775860   5.368683   7.293528
    18  H    4.530536   4.703815   5.147115   4.608651   6.051412
    19  O    3.031327   3.877529   3.169050   3.462500   4.572012
    20  C    4.784126   5.346935   5.181312   4.707480   6.312298
    21  H    6.081946   6.718648   6.600561   5.101793   7.082235
    22  C    4.165527   4.946733   4.370615   4.222024   5.637561
    23  H    4.525954   4.782010   4.843008   5.285237   6.405303
    24  O    5.168796   6.039262   5.250614   5.051697   6.462107
    25  H    5.703189   6.255144   5.997129   5.784963   7.333605
    26  H    6.004781   6.831150   6.139231   5.757418   7.304529
    27  Cu   2.061823   2.445451   2.639344   2.943025   3.845029
    28  Cl   3.084631   2.630245   3.803705   3.924214   4.422532
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957766   0.000000
    13  O    2.182934   2.999929   0.000000
    14  H    4.306077   5.242323   2.532777   0.000000
    15  C    5.323784   6.242877   3.447150   1.085925   0.000000
    16  N    5.582536   6.357639   3.402471   2.673050   2.463316
    17  H    6.034490   6.974221   4.175778   1.769740   1.085151
    18  H    5.613812   6.429970   3.500872   2.574800   2.487872
    19  O    4.627188   5.225559   2.851855   3.243339   3.319701
    20  C    5.710969   6.539602   3.611723   2.163710   1.530628
    21  H    5.686297   6.591891   4.038124   1.760788   1.085255
    22  C    5.265480   5.981399   3.376226   2.772605   2.497074
    23  H    6.468147   7.194402   4.305702   3.648105   3.287576
    24  O    5.945635   6.625664   4.321417   3.520631   3.105383
    25  H    6.789117   7.614854   4.700093   3.059173   2.158284
    26  H    6.589708   7.329536   4.919345   3.616095   2.964024
    27  Cu   4.222233   4.812775   2.287525   3.311128   3.679764
    28  Cl   4.952317   5.457068   3.432765   4.446295   4.912530
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.755640   0.000000
    18  H    1.011209   2.441085   0.000000
    19  O    2.620988   4.254188   3.468797   0.000000
    20  C    1.466125   2.149947   2.071685   2.388376   0.000000
    21  H    3.412692   1.751726   3.553630   3.712010   2.180042
    22  C    2.396235   3.435612   3.231078   1.215910   1.518750
    23  H    1.010630   3.442889   1.617159   3.119417   2.071944
    24  O    3.609381   4.055388   4.406625   2.174559   2.439946
    25  H    2.116695   2.457979   2.674726   3.150623   1.089116
    26  H    3.851392   3.775147   4.553324   2.999056   2.484139
    27  Cu   2.048390   4.284451   2.516657   2.061406   2.920611
    28  Cl   3.107563   5.102662   2.886208   4.261915   4.433993
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736496   0.000000
    23  H    4.166056   2.914952   0.000000
    24  O    2.865208   1.304208   4.035136   0.000000
    25  H    2.533228   2.133850   2.272731   2.651199   0.000000
    26  H    2.514302   1.908995   4.234145   0.958898   2.383111
    27  Cu   4.512902   2.794741   2.560613   4.049931   3.822935
    28  Cl   5.932912   4.832003   3.365870   6.129524   5.223604
                   26         27         28
    26  H    0.000000
    27  Cu   4.689650   0.000000
    28  Cl   6.639698   2.208640   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.08D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.424674    2.067337    1.019059
      2          6           0       -2.513722    0.697432    0.345250
      3          1           0       -1.387994    2.343218    1.184096
      4          1           0       -2.941305    2.042110    1.973864
      5          1           0       -2.893340    2.835818    0.413092
      6          7           0       -1.819976   -0.323081    1.149889
      7          1           0       -2.273356   -1.223268    1.053759
      8          1           0       -1.864002   -0.071905    2.127414
      9          6           0       -1.872747    0.778442   -1.034804
     10          1           0       -3.559731    0.419085    0.228451
     11          8           0       -2.584702    1.315505   -2.001056
     12          1           0       -3.490800    1.507802   -1.757492
     13          8           0       -0.737566    0.433531   -1.242496
     14          1           0        1.643906    0.508607   -2.101514
     15          6           0        2.671275    0.506660   -1.749743
     16          7           0        2.028089   -1.130538   -0.025266
     17          1           0        3.243441   -0.215574   -2.322942
     18          1           0        1.999556   -1.713764   -0.850843
     19          8           0        0.906342    0.995639    1.019070
     20          6           0        2.726807    0.135744   -0.265775
     21          1           0        3.098643    1.486705   -1.935872
     22          6           0        2.014605    1.193199    0.559548
     23          1           0        2.473044   -1.682283    0.695127
     24          8           0        2.584991    2.350964    0.747155
     25          1           0        3.764010    0.077550    0.061329
     26          1           0        3.463565    2.421474    0.369503
     27         29           0        0.072102   -0.815051    0.494816
     28         17           0       -0.575597   -2.821280   -0.163682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6023024      0.4498680      0.3434677
 Leave Link  202 at Sat Jul 24 04:58:20 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1604.4183036283 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 04:58:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 04:58:22 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 04:58:23 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999599   -0.027441    0.005612    0.004078 Ang=  -3.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05236692765    
 Leave Link  401 at Sat Jul 24 04:58:27 2021, MaxMem=  4294967296 cpu:        56.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.46962598541    
 DIIS: error= 7.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46962598541     IErMin= 1 ErrMin= 7.15D-03
 ErrMax= 7.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.61D-01
 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.466 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.23D-03 MaxDP=3.60D-01              OVMax= 2.29D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.82D-03    CP:  9.84D-01
 E= -2747.48686004063     Delta-E=       -0.017234055224 Rises=F Damp=F
 DIIS: error= 4.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48686004063     IErMin= 2 ErrMin= 4.73D-04
 ErrMax= 4.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.61D-01
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03
 Coeff-Com: -0.315D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.314D-01 0.103D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.17D-03 MaxDP=1.21D-01 DE=-1.72D-02 OVMax= 5.70D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.45D-04    CP:  9.76D-01  1.10D+00
 E= -2747.48753242372     Delta-E=       -0.000672383086 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48753242372     IErMin= 3 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.30D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.113D-01 0.184D+00 0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.113D-01 0.183D+00 0.828D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.58D-04 MaxDP=4.40D-02 DE=-6.72D-04 OVMax= 2.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  9.79D-01  1.09D+00  8.47D-01
 E= -2747.48757647735     Delta-E=       -0.000044053636 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48757647735     IErMin= 4 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 2.73D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com:  0.263D-03-0.122D+00 0.516D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.205D+00 0.795D+00
 Coeff:      0.262D-03-0.122D+00 0.515D+00 0.606D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.14D-04 MaxDP=3.29D-02 DE=-4.41D-05 OVMax= 1.41D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.19D-05    CP:  9.77D-01  1.11D+00  1.07D+00  5.46D-01
 E= -2747.48762311397     Delta-E=       -0.000046636611 Rises=F Damp=F
 DIIS: error= 7.50D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48762311397     IErMin= 5 ErrMin= 7.50D-05
 ErrMax= 7.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-03-0.629D-01 0.191D+00 0.260D+00 0.612D+00
 Coeff:      0.634D-03-0.629D-01 0.191D+00 0.260D+00 0.612D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.19D-05 MaxDP=8.09D-03 DE=-4.66D-05 OVMax= 7.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.22D-05    CP:  9.76D-01  1.11D+00  1.05D+00  6.45D-01  1.02D+00
 E= -2747.48762811446     Delta-E=       -0.000005000494 Rises=F Damp=F
 DIIS: error= 6.54D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48762811446     IErMin= 6 ErrMin= 6.54D-05
 ErrMax= 6.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.180D-01-0.103D+00-0.108D+00 0.221D+00 0.972D+00
 Coeff:      0.112D-03 0.180D-01-0.103D+00-0.108D+00 0.221D+00 0.972D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.05D-05 MaxDP=8.02D-03 DE=-5.00D-06 OVMax= 1.24D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  9.76D-01  1.11D+00  1.08D+00  6.13D-01  1.46D+00
                    CP:  1.47D+00
 E= -2747.48763421009     Delta-E=       -0.000006095629 Rises=F Damp=F
 DIIS: error= 5.68D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48763421009     IErMin= 7 ErrMin= 5.68D-05
 ErrMax= 5.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 4.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03 0.289D-01-0.106D+00-0.130D+00-0.133D+00 0.447D+00
 Coeff-Com:  0.893D+00
 Coeff:     -0.164D-03 0.289D-01-0.106D+00-0.130D+00-0.133D+00 0.447D+00
 Coeff:      0.893D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.97D-05 MaxDP=7.52D-03 DE=-6.10D-06 OVMax= 1.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  9.76D-01  1.12D+00  1.07D+00  6.54D-01  1.78D+00
                    CP:  2.14D+00  1.15D+00
 E= -2747.48763914038     Delta-E=       -0.000004930296 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48763914038     IErMin= 8 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-03 0.236D-02 0.231D-01 0.152D-01-0.243D+00-0.574D+00
 Coeff-Com:  0.425D+00 0.135D+01
 Coeff:     -0.198D-03 0.236D-02 0.231D-01 0.152D-01-0.243D+00-0.574D+00
 Coeff:      0.425D+00 0.135D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.52D-02 DE=-4.93D-06 OVMax= 2.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  9.75D-01  1.12D+00  1.09D+00  6.39D-01  2.34D+00
                    CP:  3.00D+00  1.78D+00  2.60D+00
 E= -2747.48764574177     Delta-E=       -0.000006601386 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48764574177     IErMin= 9 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-04-0.345D-01 0.142D+00 0.167D+00 0.189D-01-0.911D+00
 Coeff-Com: -0.833D+00 0.743D+00 0.171D+01
 Coeff:      0.837D-04-0.345D-01 0.142D+00 0.167D+00 0.189D-01-0.911D+00
 Coeff:     -0.833D+00 0.743D+00 0.171D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.07D-04 MaxDP=2.49D-02 DE=-6.60D-06 OVMax= 3.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.48D-05    CP:  9.73D-01  1.14D+00  1.10D+00  6.37D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48765205641     Delta-E=       -0.000006314641 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48765205641     IErMin=10 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 9.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-04-0.134D-01 0.433D-01 0.571D-01 0.704D-01-0.138D+00
 Coeff-Com: -0.487D+00-0.962D-01 0.643D+00 0.921D+00
 Coeff:      0.903D-04-0.134D-01 0.433D-01 0.571D-01 0.704D-01-0.138D+00
 Coeff:     -0.487D+00-0.962D-01 0.643D+00 0.921D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.41D-05 MaxDP=8.16D-03 DE=-6.31D-06 OVMax= 1.29D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  9.73D-01  1.14D+00  1.11D+00  6.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
 E= -2747.48765271591     Delta-E=       -0.000000659500 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48765271591     IErMin=11 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-05 0.356D-02-0.168D-01-0.181D-01 0.601D-02 0.140D+00
 Coeff-Com:  0.492D-01-0.137D+00-0.188D+00 0.151D+00 0.101D+01
 Coeff:      0.146D-05 0.356D-02-0.168D-01-0.181D-01 0.601D-02 0.140D+00
 Coeff:      0.492D-01-0.137D+00-0.188D+00 0.151D+00 0.101D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=2.95D-03 DE=-6.60D-07 OVMax= 3.21D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  9.73D-01  1.14D+00  1.11D+00  6.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.25D+00
 E= -2747.48765276398     Delta-E=       -0.000000048069 Rises=F Damp=F
 DIIS: error= 4.33D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48765276398     IErMin=12 ErrMin= 4.33D-06
 ErrMax= 4.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.308D-02-0.119D-01-0.144D-01-0.596D-02 0.680D-01
 Coeff-Com:  0.887D-01-0.463D-01-0.155D+00-0.610D-01 0.413D+00 0.722D+00
 Coeff:     -0.109D-04 0.308D-02-0.119D-01-0.144D-01-0.596D-02 0.680D-01
 Coeff:      0.887D-01-0.463D-01-0.155D+00-0.610D-01 0.413D+00 0.722D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.03D-06 MaxDP=7.11D-04 DE=-4.81D-08 OVMax= 8.43D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.38D-07    CP:  9.73D-01  1.14D+00  1.11D+00  6.37D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.30D+00  1.34D+00
 E= -2747.48765277418     Delta-E=       -0.000000010195 Rises=F Damp=F
 DIIS: error= 3.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48765277418     IErMin=13 ErrMin= 3.57D-06
 ErrMax= 3.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05-0.389D-03 0.255D-02 0.217D-02-0.334D-02-0.301D-01
 Coeff-Com:  0.898D-02 0.304D-01 0.228D-01-0.621D-01-0.217D+00 0.180D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.313D-05-0.389D-03 0.255D-02 0.217D-02-0.334D-02-0.301D-01
 Coeff:      0.898D-02 0.304D-01 0.228D-01-0.621D-01-0.217D+00 0.180D+00
 Coeff:      0.107D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=3.46D-04 DE=-1.02D-08 OVMax= 7.70D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.81D-07    CP:  9.73D-01  1.14D+00  1.11D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.31D+00  1.58D+00  1.45D+00
 E= -2747.48765278394     Delta-E=       -0.000000009764 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48765278394     IErMin=14 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 5.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-05-0.205D-02 0.824D-02 0.978D-02 0.149D-02-0.513D-01
 Coeff-Com: -0.542D-01 0.431D-01 0.103D+00 0.153D-01-0.340D+00-0.392D+00
 Coeff-Com:  0.352D+00 0.131D+01
 Coeff:      0.547D-05-0.205D-02 0.824D-02 0.978D-02 0.149D-02-0.513D-01
 Coeff:     -0.542D-01 0.431D-01 0.103D+00 0.153D-01-0.340D+00-0.392D+00
 Coeff:      0.352D+00 0.131D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.70D-04 DE=-9.76D-09 OVMax= 1.00D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.08D-07    CP:  9.73D-01  1.14D+00  1.11D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.31D+00  1.74D+00  2.19D+00  2.07D+00
 E= -2747.48765279472     Delta-E=       -0.000000010783 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48765279472     IErMin=15 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 3.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.503D-05-0.360D-03 0.388D-03 0.144D-02 0.376D-02 0.127D-01
 Coeff-Com: -0.316D-01-0.145D-01 0.176D-01 0.686D-01 0.790D-01-0.333D+00
 Coeff-Com: -0.971D+00 0.545D+00 0.162D+01
 Coeff:      0.503D-05-0.360D-03 0.388D-03 0.144D-02 0.376D-02 0.127D-01
 Coeff:     -0.316D-01-0.145D-01 0.176D-01 0.686D-01 0.790D-01-0.333D+00
 Coeff:     -0.971D+00 0.545D+00 0.162D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=1.82D-04 DE=-1.08D-08 OVMax= 1.52D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.64D-07    CP:  9.73D-01  1.14D+00  1.11D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.29D+00  1.78D+00  2.87D+00  3.00D+00  2.47D+00
 E= -2747.48765280443     Delta-E=       -0.000000009704 Rises=F Damp=F
 DIIS: error= 9.84D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48765280443     IErMin=16 ErrMin= 9.84D-07
 ErrMax= 9.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-06 0.757D-03-0.339D-02-0.377D-02 0.132D-02 0.256D-01
 Coeff-Com:  0.137D-01-0.269D-01-0.356D-01 0.185D-01 0.176D+00 0.576D-01
 Coeff-Com: -0.509D+00-0.405D+00 0.597D+00 0.109D+01
 Coeff:     -0.606D-06 0.757D-03-0.339D-02-0.377D-02 0.132D-02 0.256D-01
 Coeff:      0.137D-01-0.269D-01-0.356D-01 0.185D-01 0.176D+00 0.576D-01
 Coeff:     -0.509D+00-0.405D+00 0.597D+00 0.109D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.36D-04 DE=-9.70D-09 OVMax= 8.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  9.73D-01  1.14D+00  1.10D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.27D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00
 E= -2747.48765280634     Delta-E=       -0.000000001915 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48765280634     IErMin=17 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 5.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-06 0.216D-03-0.806D-03-0.108D-02-0.283D-04 0.385D-02
 Coeff-Com:  0.793D-02-0.512D-02-0.104D-01-0.340D-02 0.315D-01 0.559D-01
 Coeff-Com:  0.195D-01-0.170D+00-0.943D-01 0.253D+00 0.913D+00
 Coeff:     -0.699D-06 0.216D-03-0.806D-03-0.108D-02-0.283D-04 0.385D-02
 Coeff:      0.793D-02-0.512D-02-0.104D-01-0.340D-02 0.315D-01 0.559D-01
 Coeff:      0.195D-01-0.170D+00-0.943D-01 0.253D+00 0.913D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=1.27D-04 DE=-1.92D-09 OVMax= 1.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  9.73D-01  1.14D+00  1.10D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.26D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.26D+00
 E= -2747.48765280646     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48765280646     IErMin=18 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 6.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-06-0.125D-03 0.564D-03 0.591D-03-0.141D-03-0.450D-02
 Coeff-Com: -0.143D-02 0.383D-02 0.561D-02-0.281D-02-0.275D-01-0.568D-02
 Coeff-Com:  0.929D-01 0.548D-01-0.121D+00-0.169D+00 0.138D+00 0.103D+01
 Coeff:      0.115D-06-0.125D-03 0.564D-03 0.591D-03-0.141D-03-0.450D-02
 Coeff:     -0.143D-02 0.383D-02 0.561D-02-0.281D-02-0.275D-01-0.568D-02
 Coeff:      0.929D-01 0.548D-01-0.121D+00-0.169D+00 0.138D+00 0.103D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.17D-05 DE=-1.16D-10 OVMax= 6.62D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  9.73D-01  1.14D+00  1.11D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.26D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.35D+00  1.25D+00
 E= -2747.48765280642     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.48765280646     IErMin=19 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06-0.523D-04 0.180D-03 0.272D-03-0.163D-04-0.575D-03
 Coeff-Com: -0.232D-02 0.114D-02 0.260D-02 0.125D-02-0.709D-02-0.177D-01
 Coeff-Com: -0.227D-01 0.529D-01 0.530D-01-0.646D-01-0.358D+00-0.169D+00
 Coeff-Com:  0.153D+01
 Coeff:      0.194D-06-0.523D-04 0.180D-03 0.272D-03-0.163D-04-0.575D-03
 Coeff:     -0.232D-02 0.114D-02 0.260D-02 0.125D-02-0.709D-02-0.177D-01
 Coeff:     -0.227D-01 0.529D-01 0.530D-01-0.646D-01-0.358D+00-0.169D+00
 Coeff:      0.153D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=3.58D-05 DE= 3.64D-11 OVMax= 6.75D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  9.73D-01  1.14D+00  1.11D+00  6.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.26D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.40D+00  1.44D+00  1.66D+00
 E= -2747.48765280656     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48765280656     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-07 0.784D-04-0.367D-03-0.364D-03 0.962D-04 0.318D-02
 Coeff-Com:  0.398D-03-0.256D-02-0.335D-02 0.239D-02 0.183D-01-0.838D-03
 Coeff-Com: -0.777D-01-0.252D-01 0.110D+00 0.105D+00-0.223D+00-0.853D+00
 Coeff-Com:  0.535D+00 0.141D+01
 Coeff:     -0.187D-07 0.784D-04-0.367D-03-0.364D-03 0.962D-04 0.318D-02
 Coeff:      0.398D-03-0.256D-02-0.335D-02 0.239D-02 0.183D-01-0.838D-03
 Coeff:     -0.777D-01-0.252D-01 0.110D+00 0.105D+00-0.223D+00-0.853D+00
 Coeff:      0.535D+00 0.141D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=4.47D-05 DE=-1.33D-10 OVMax= 8.05D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48765280684     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 6.73D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48765280684     IErMin=20 ErrMin= 6.73D-08
 ErrMax= 6.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 9.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.671D-04-0.276D-03-0.344D-03 0.100D-03 0.172D-02 0.176D-02
 Coeff-Com: -0.204D-02-0.312D-02 0.384D-03 0.132D-01 0.117D-01-0.185D-01
 Coeff-Com: -0.492D-01 0.127D-01 0.898D-01 0.165D+00-0.245D+00-0.845D+00
 Coeff-Com:  0.563D+00 0.130D+01
 Coeff:      0.671D-04-0.276D-03-0.344D-03 0.100D-03 0.172D-02 0.176D-02
 Coeff:     -0.204D-02-0.312D-02 0.384D-03 0.132D-01 0.117D-01-0.185D-01
 Coeff:     -0.492D-01 0.127D-01 0.898D-01 0.165D+00-0.245D+00-0.845D+00
 Coeff:      0.563D+00 0.130D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=4.73D-05 DE=-2.86D-10 OVMax= 7.35D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.00D+00
 E= -2747.48765280684     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48765280684     IErMin=20 ErrMin= 2.66D-08
 ErrMax= 2.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-13 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.732D-05-0.336D-04-0.332D-03 0.435D-03 0.192D-03
 Coeff-Com: -0.826D-04-0.674D-03-0.170D-02 0.413D-02 0.193D-01-0.606D-02
 Coeff-Com: -0.316D-01-0.105D-01 0.114D+00 0.226D+00-0.352D+00-0.367D+00
 Coeff-Com:  0.236D+00 0.117D+01
 Coeff:      0.137D-04-0.732D-05-0.336D-04-0.332D-03 0.435D-03 0.192D-03
 Coeff:     -0.826D-04-0.674D-03-0.170D-02 0.413D-02 0.193D-01-0.606D-02
 Coeff:     -0.316D-01-0.105D-01 0.114D+00 0.226D+00-0.352D+00-0.367D+00
 Coeff:      0.236D+00 0.117D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.72D-05 DE= 5.46D-12 OVMax= 3.28D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  1.42D+00
 E= -2747.48765280691     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48765280691     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 9.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-05-0.576D-04 0.356D-04-0.127D-03 0.229D-03 0.129D-04
 Coeff-Com: -0.130D-03-0.103D-02-0.641D-03 0.202D-02 0.537D-02-0.210D-02
 Coeff-Com: -0.128D-01-0.221D-01 0.586D-01 0.147D+00-0.151D+00-0.256D+00
 Coeff-Com:  0.125D+00 0.111D+01
 Coeff:      0.760D-05-0.576D-04 0.356D-04-0.127D-03 0.229D-03 0.129D-04
 Coeff:     -0.130D-03-0.103D-02-0.641D-03 0.202D-02 0.537D-02-0.210D-02
 Coeff:     -0.128D-01-0.221D-01 0.586D-01 0.147D+00-0.151D+00-0.256D+00
 Coeff:      0.125D+00 0.111D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.87D-08 MaxDP=5.11D-06 DE=-7.09D-11 OVMax= 9.70D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.53D+00  1.51D+00
 E= -2747.48765280683     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 5.64D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48765280691     IErMin=20 ErrMin= 5.64D-09
 ErrMax= 5.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-14 BMatP= 2.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.913D-05 0.137D-04-0.270D-04 0.284D-04 0.151D-04-0.221D-04
 Coeff-Com: -0.865D-04-0.272D-03-0.112D-02 0.102D-02 0.244D-02-0.593D-03
 Coeff-Com: -0.155D-01-0.191D-01 0.606D-01 0.360D-01-0.657D-01-0.189D+00
 Coeff-Com:  0.158D+00 0.103D+01
 Coeff:     -0.913D-05 0.137D-04-0.270D-04 0.284D-04 0.151D-04-0.221D-04
 Coeff:     -0.865D-04-0.272D-03-0.112D-02 0.102D-02 0.244D-02-0.593D-03
 Coeff:     -0.155D-01-0.191D-01 0.606D-01 0.360D-01-0.657D-01-0.189D+00
 Coeff:      0.158D+00 0.103D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.36D-09 MaxDP=1.30D-06 DE= 7.55D-11 OVMax= 2.20D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.57D-09    CP:  1.00D+00  1.54D+00  1.62D+00  1.20D+00
 E= -2747.48765280687     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 4.18D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48765280691     IErMin=20 ErrMin= 4.18D-09
 ErrMax= 4.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 4.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.295D-04-0.189D-04 0.185D-04 0.803D-04 0.190D-03
 Coeff-Com: -0.577D-03-0.231D-02 0.833D-03 0.382D-02 0.118D-02-0.123D-01
 Coeff-Com: -0.262D-01 0.289D-01 0.442D-01-0.541D-02-0.110D+00-0.106D+00
 Coeff-Com:  0.333D+00 0.850D+00
 Coeff:      0.171D-04-0.295D-04-0.189D-04 0.185D-04 0.803D-04 0.190D-03
 Coeff:     -0.577D-03-0.231D-02 0.833D-03 0.382D-02 0.118D-02-0.123D-01
 Coeff:     -0.262D-01 0.289D-01 0.442D-01-0.541D-02-0.110D+00-0.106D+00
 Coeff:      0.333D+00 0.850D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.09D-09 MaxDP=3.61D-07 DE=-3.73D-11 OVMax= 1.09D-07

 SCF Done:  E(UBHandHLYP) =  -2747.48765281     A.U. after   25 cycles
            NFock= 25  Conv=0.31D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739253869604D+03 PE=-9.716853810986D+03 EE= 2.625693984947D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Leave Link  502 at Sat Jul 24 05:02:04 2021, MaxMem=  4294967296 cpu:      3476.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16848287D+03


 **** Warning!!: The largest beta MO coefficient is  0.17421294D+03

 Leave Link  801 at Sat Jul 24 05:02:04 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 05:02:05 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 05:02:06 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 05:06:37 2021, MaxMem=  4294967296 cpu:      4315.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 3.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+01 4.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-01 1.98D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-03 4.75D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.38D-05 6.60D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-07 5.63D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-09 4.01D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-11 3.89D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-13 3.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-15 5.93D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D-15 3.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 05:24:56 2021, MaxMem=  4294967296 cpu:     17556.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 05:24:58 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 05:24:58 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 05:28:52 2021, MaxMem=  4294967296 cpu:      3726.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.04712024D+00 2.04919745D+00 8.84233040D-01
 Polarizability= 1.36107646D+02 1.22354186D+00 1.25358152D+02
                -4.90058325D+00 3.19782555D+00 1.04705839D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000040494   -0.000034659    0.000048559
      2        6          -0.000053124    0.000281485   -0.000008813
      3        1          -0.000015662    0.000002510   -0.000009362
      4        1          -0.000012856    0.000004902    0.000019249
      5        1           0.000007185   -0.000020810   -0.000008515
      6        7           0.000264629   -0.000290241    0.000031019
      7        1           0.000202950    0.000017202   -0.000004895
      8        1          -0.000043305    0.000066644    0.000031049
      9        6          -0.000290849   -0.000552427   -0.000354824
     10        1          -0.000013916    0.000013342    0.000012380
     11        8           0.000120580   -0.000067386   -0.000030010
     12        1          -0.000003050   -0.000010692   -0.000017207
     13        8          -0.000110757    0.000591135    0.000383870
     14        1           0.000230554   -0.000235544    0.000018344
     15        6          -0.000125957   -0.000195072    0.000422887
     16        7           0.000486767    0.000242791   -0.000045327
     17        1          -0.000053402    0.000066684    0.000031470
     18        1           0.000081994   -0.000002152    0.000017883
     19        8           0.000559293    0.001945816   -0.003950276
     20        6           0.000067786   -0.000244259    0.000065369
     21        1           0.000223976    0.000055602   -0.000349853
     22        6          -0.000062090   -0.000149336    0.000517866
     23        1           0.000032154    0.000021245    0.000007810
     24        8          -0.000061955    0.000043108    0.000059607
     25        1          -0.000027746    0.000012690   -0.000040838
     26        1           0.000009226    0.000009422    0.000006356
     27       29          -0.001774042   -0.003510420    0.006333146
     28       17           0.000402110    0.001938420   -0.003186944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006333146 RMS     0.001045991
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 05:28:52 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001298776 RMS     0.000243376
 Search for a local minimum.
 Step number  25 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24338D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.22D-03 DEPred=-1.25D-03 R= 9.73D-01
 TightC=F SS=  1.41D+00  RLast= 6.98D-01 DXNew= 7.5500D-01 2.0934D+00
 Trust test= 9.73D-01 RLast= 6.98D-01 DXMaxT set to 7.55D-01
 ITU=  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1  1
 ITU=  1  0  1  0  0
     Eigenvalues ---   -0.00012   0.00122   0.00226   0.00250   0.00271
     Eigenvalues ---    0.00297   0.00366   0.01053   0.01186   0.01303
     Eigenvalues ---    0.01739   0.02044   0.02702   0.03031   0.03268
     Eigenvalues ---    0.03517   0.03965   0.04275   0.04454   0.04584
     Eigenvalues ---    0.04665   0.04815   0.04940   0.05269   0.05538
     Eigenvalues ---    0.05591   0.05751   0.05964   0.06100   0.06532
     Eigenvalues ---    0.07876   0.09074   0.10185   0.11625   0.13233
     Eigenvalues ---    0.14187   0.14588   0.16052   0.16341   0.16542
     Eigenvalues ---    0.16621   0.16756   0.17883   0.17947   0.19210
     Eigenvalues ---    0.20583   0.20678   0.21694   0.22622   0.23903
     Eigenvalues ---    0.26097   0.27757   0.29232   0.31284   0.31505
     Eigenvalues ---    0.34545   0.34971   0.34998   0.36122   0.36248
     Eigenvalues ---    0.36373   0.36694   0.36899   0.38394   0.39929
     Eigenvalues ---    0.45958   0.46301   0.47474   0.47571   0.48855
     Eigenvalues ---    0.50110   0.52285   0.53418   0.56240   0.56562
     Eigenvalues ---    0.87339   0.92360   2.73814
 Eigenvalue     1 is  -1.16D-04 should be greater than     0.000000 Eigenvector:
                          D52       D63       D64       D42       R15
   1                   -0.57283   0.54694   0.53906  -0.17030  -0.13275
                          D40       D41       R19       A45       A46
   1                   -0.08023  -0.07233  -0.06069  -0.05452   0.04822
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.10762424D-03 EMin=-1.15850635D-04
 Quintic linear search produced a step of  0.50582.
 Iteration  1 RMS(Cart)=  0.04784139 RMS(Int)=  0.08858529
 Iteration  2 RMS(Cart)=  0.01217891 RMS(Int)=  0.05922246
 Iteration  3 RMS(Cart)=  0.01265923 RMS(Int)=  0.03028675
 Iteration  4 RMS(Cart)=  0.01341570 RMS(Int)=  0.00590883
 Iteration  5 RMS(Cart)=  0.00247987 RMS(Int)=  0.00573562
 Iteration  6 RMS(Cart)=  0.00011770 RMS(Int)=  0.00573545
 Iteration  7 RMS(Cart)=  0.00000243 RMS(Int)=  0.00573545
 Iteration  8 RMS(Cart)=  0.00000008 RMS(Int)=  0.00573545
 ITry= 1 IFail=0 DXMaxC= 4.09D-01 DCOld= 1.00D+10 DXMaxT= 7.55D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88985   0.00002   0.00050  -0.00054  -0.00005   2.88981
    R2        2.05107  -0.00001  -0.00028   0.00038   0.00010   2.05117
    R3        2.05207  -0.00001  -0.00005  -0.00004  -0.00009   2.05198
    R4        2.05051   0.00001   0.00006  -0.00010  -0.00004   2.05047
    R5        2.78385   0.00000  -0.00023  -0.00207  -0.00230   2.78156
    R6        2.87956  -0.00024   0.00046  -0.00123  -0.00077   2.87879
    R7        2.05733   0.00002   0.00028   0.00022   0.00050   2.05783
    R8        1.91332  -0.00006   0.00022   0.00072   0.00094   1.91426
    R9        1.90907  -0.00003   0.00033  -0.00023   0.00009   1.90917
   R10        2.48480  -0.00005  -0.00053  -0.00067  -0.00120   2.48360
   R11        2.27611   0.00004   0.00189  -0.00038   0.00151   2.27762
   R12        1.80991   0.00001   0.00008   0.00014   0.00022   1.81014
   R13        4.32280   0.00006   0.01499  -0.04353  -0.02854   4.29425
   R14        2.05210  -0.00012  -0.00039   0.00033   0.00095   2.05305
   R15        8.40228   0.00018   0.06326   0.13700   0.20135   8.60363
   R16        2.05064   0.00002   0.00014  -0.00014   0.00000   2.05064
   R17        2.89247  -0.00007   0.00156  -0.00235   0.00313   2.89559
   R18        2.05083   0.00002   0.00015  -0.00012   0.00003   2.05086
   R19        9.28334   0.00040   0.02161   0.06372   0.08592   9.36926
   R20        1.91091   0.00002   0.00018  -0.00077  -0.00059   1.91032
   R21        2.77057  -0.00004   0.00185  -0.00582  -0.00396   2.76661
   R22        1.90981   0.00002   0.00003  -0.00008  -0.00005   1.90977
   R23        2.29774   0.00038  -0.00082   0.00010  -0.00052   2.29722
   R24        3.89549   0.00007   0.01224   0.00345   0.01016   3.90565
   R25        2.87002   0.00014  -0.00111  -0.00163   0.00247   2.87249
   R26        2.05813  -0.00001  -0.00003   0.00032   0.00029   2.05843
   R27        2.46460  -0.00008   0.00038  -0.00003   0.00035   2.46494
   R28        1.81205   0.00001  -0.00004   0.00005   0.00001   1.81206
   R29        4.17372   0.00003   0.00903  -0.00691  -0.00321   4.17051
    A1        1.92870   0.00001   0.00100  -0.00002   0.00098   1.92968
    A2        1.91655  -0.00003  -0.00078   0.00028  -0.00050   1.91605
    A3        1.94251   0.00003   0.00065   0.00008   0.00072   1.94324
    A4        1.90352   0.00000  -0.00018  -0.00022  -0.00040   1.90312
    A5        1.89382  -0.00001  -0.00003  -0.00011  -0.00014   1.89368
    A6        1.87758  -0.00001  -0.00070  -0.00003  -0.00073   1.87685
    A7        1.93101  -0.00001  -0.00169   0.00157  -0.00014   1.93087
    A8        1.90385   0.00024   0.00351   0.00175   0.00526   1.90911
    A9        1.90948  -0.00013  -0.00177   0.00209   0.00032   1.90980
   A10        1.91072  -0.00039   0.00463  -0.01133  -0.00670   1.90402
   A11        1.91128   0.00025   0.00045   0.00247   0.00292   1.91421
   A12        1.89714   0.00003  -0.00519   0.00349  -0.00170   1.89544
   A13        1.93176   0.00022   0.00253   0.00349   0.00602   1.93777
   A14        1.91320   0.00002  -0.00206   0.00443   0.00237   1.91557
   A15        1.86859  -0.00006  -0.00101  -0.00380  -0.00481   1.86378
   A16        2.04821   0.00051  -0.00219   0.00415   0.00191   2.05013
   A17        2.13814  -0.00088   0.00638  -0.00686  -0.00054   2.13760
   A18        2.09504   0.00037  -0.00343   0.00256  -0.00092   2.09411
   A19        1.99037  -0.00002   0.00104  -0.00035   0.00069   1.99106
   A20        1.93792  -0.00130  -0.00820   0.02047   0.01228   1.95020
   A21        1.90596   0.00001   0.00214  -0.00345  -0.00245   1.90351
   A22        1.92711   0.00013   0.00244  -0.00263   0.00063   1.92774
   A23        1.89166   0.00004  -0.00087   0.00193  -0.00078   1.89088
   A24        1.90891  -0.00014  -0.00170   0.00148  -0.00187   1.90703
   A25        1.87843   0.00006  -0.00217   0.00230  -0.00150   1.87693
   A26        1.63901   0.00017  -0.01611  -0.00673  -0.02334   1.61566
   A27        1.95070  -0.00009   0.00014   0.00038   0.00576   1.95645
   A28        1.10044   0.00007  -0.00794  -0.03856  -0.04624   1.05420
   A29        2.75823  -0.00022   0.02142   0.01231   0.03158   2.78981
   A30        1.95807  -0.00010  -0.00101   0.00429   0.00328   1.96135
   A31        1.85407   0.00001  -0.00009  -0.00270  -0.00281   1.85127
   A32        1.95912   0.00000  -0.00133   0.00474   0.00341   1.96253
   A33        1.99926   0.00012  -0.00321   0.01773  -0.00871   1.99055
   A34        1.92949  -0.00005   0.00390  -0.00236  -0.00409   1.92539
   A35        1.91890   0.00000   0.00049   0.00135   0.00982   1.92873
   A36        1.91631   0.00005  -0.00091   0.00056   0.00040   1.91671
   A37        1.86370   0.00019  -0.00060  -0.00439  -0.00626   1.85743
   A38        1.93739  -0.00020  -0.00223   0.00454   0.00402   1.94141
   A39        1.89714   0.00002  -0.00069   0.00023  -0.00388   1.89326
   A40        2.11726   0.00036   0.00041  -0.00181  -0.00699   2.11026
   A41        2.08116  -0.00018  -0.00021   0.00006   0.00249   2.08365
   A42        2.08423  -0.00018  -0.00016   0.00181   0.00459   2.08881
   A43        1.99252  -0.00002  -0.00021  -0.00089  -0.00109   1.99143
   A44        1.42726   0.00021  -0.00056   0.02743   0.03878   1.46604
   A45        1.73713   0.00002   0.01604   0.05799   0.08740   1.82453
   A46        3.01807  -0.00058  -0.00326  -0.05896  -0.06382   2.95425
   A47        0.79997   0.00026  -0.00854  -0.01476  -0.04998   0.75000
   A48        0.77714   0.00028  -0.00304   0.00156  -0.02920   0.74794
    D1        0.99095  -0.00020   0.00015  -0.00312  -0.00297   0.98798
    D2       -1.11189   0.00013  -0.00676   0.00879   0.00203  -1.10986
    D3        3.09812   0.00002  -0.00152   0.00230   0.00078   3.09890
    D4       -1.10967  -0.00019   0.00025  -0.00302  -0.00278  -1.11244
    D5        3.07068   0.00014  -0.00667   0.00889   0.00223   3.07290
    D6        0.99750   0.00003  -0.00142   0.00240   0.00098   0.99848
    D7        3.09642  -0.00019   0.00121  -0.00322  -0.00200   3.09441
    D8        0.99358   0.00014  -0.00570   0.00869   0.00300   0.99658
    D9       -1.07960   0.00003  -0.00046   0.00220   0.00175  -1.07785
   D10        2.57749   0.00009   0.00857   0.02682   0.03540   2.61289
   D11        0.52023   0.00001   0.00955   0.02665   0.03620   0.55643
   D12       -1.60695   0.00013   0.01482   0.02271   0.03753  -1.56942
   D13        2.61897   0.00006   0.01580   0.02253   0.03834   2.65731
   D14        0.47140   0.00009   0.01156   0.02163   0.03319   0.50458
   D15       -1.58587   0.00001   0.01254   0.02145   0.03399  -1.55188
   D16       -1.37804   0.00013   0.01540   0.01471   0.03010  -1.34794
   D17        1.69904   0.00028   0.02671   0.01214   0.03888   1.73793
   D18        2.78989   0.00023   0.01248   0.01870   0.03116   2.82105
   D19       -0.41621   0.00037   0.02380   0.01613   0.03994  -0.37627
   D20        0.70282   0.00014   0.01228   0.02029   0.03255   0.73537
   D21       -2.50328   0.00028   0.02360   0.01772   0.04133  -2.46194
   D22       -0.12542   0.00006   0.00773   0.00454   0.01222  -0.11320
   D23        3.07901  -0.00003  -0.00380   0.00741   0.00365   3.08266
   D24        0.25918  -0.00001  -0.04560  -0.03674  -0.08234   0.17684
   D25       -2.94860   0.00014  -0.03391  -0.03933  -0.07324  -3.02184
   D26       -1.72006   0.00003   0.02836   0.01156   0.06722  -1.65284
   D27        1.54441   0.00058   0.03086   0.05635   0.05991   1.60431
   D28        0.93848   0.00023   0.01733  -0.01197   0.00366   0.94214
   D29       -1.11491   0.00003   0.01542  -0.00597   0.00784  -1.10707
   D30        3.08185  -0.00003   0.01653  -0.00744   0.00625   3.08811
   D31       -1.15926   0.00023   0.01425  -0.00701   0.00748  -1.15178
   D32        3.07053   0.00003   0.01233  -0.00101   0.01167   3.08220
   D33        0.98411  -0.00003   0.01344  -0.00248   0.01008   0.99418
   D34        3.04559   0.00031   0.01799  -0.01107   0.00698   3.05258
   D35        0.99220   0.00010   0.01608  -0.00507   0.01116   1.00337
   D36       -1.09422   0.00005   0.01718  -0.00654   0.00957  -1.08464
   D37        0.31366   0.00054  -0.00706  -0.03138  -0.03904   0.27462
   D38       -1.73973   0.00033  -0.00897  -0.02539  -0.03486  -1.77459
   D39        2.45703   0.00028  -0.00787  -0.02686  -0.03645   2.42058
   D40        2.78670   0.00009   0.01948   0.08694   0.10695   2.89365
   D41        0.87085   0.00034   0.01267   0.07755   0.08981   0.96066
   D42       -0.55101   0.00021   0.04791   0.18702   0.23726  -0.31375
   D43        0.43744  -0.00003  -0.00306  -0.00031  -0.00588   0.43156
   D44        2.52443   0.00006  -0.00066  -0.00265  -0.00009   2.52434
   D45       -1.69360   0.00008  -0.00308  -0.00250  -0.00631  -1.69991
   D46        2.52377  -0.00009  -0.00483   0.00254  -0.00479   2.51898
   D47       -1.67242   0.00000  -0.00243   0.00020   0.00100  -1.67143
   D48        0.39273   0.00002  -0.00485   0.00035  -0.00522   0.38751
   D49       -0.05613  -0.00027  -0.01341   0.01014  -0.01111  -0.06724
   D50        3.05001  -0.00025  -0.01218   0.01224  -0.00813   3.04188
   D51       -1.57784  -0.00016   0.06057  -0.04851   0.02253  -1.55530
   D52        0.18782   0.00088   0.18874   0.56898   0.75590   0.94371
   D53        1.81661  -0.00003   0.01265   0.00099   0.00826   1.82487
   D54       -1.28946  -0.00005   0.01142  -0.00108   0.00532  -1.28414
   D55       -0.27720  -0.00009   0.00805   0.00568   0.01146  -0.26575
   D56        2.89991  -0.00010   0.00682   0.00361   0.00851   2.90842
   D57       -2.36849   0.00004   0.01141   0.00264   0.01227  -2.35622
   D58        0.80861   0.00002   0.01018   0.00056   0.00933   0.81795
   D59        3.12108  -0.00002  -0.00176  -0.00220  -0.00371   3.11738
   D60       -0.05528   0.00001  -0.00055  -0.00021  -0.00101  -0.05629
   D61        0.88551   0.00057  -0.04851   0.06899   0.01962   0.90512
   D62        1.18070   0.00045  -0.04393   0.07567   0.03730   1.21800
   D63       -0.86116  -0.00038  -0.17532  -0.53968  -0.71205  -1.57321
   D64       -0.56597  -0.00051  -0.17075  -0.53301  -0.69437  -1.26034
         Item               Value     Threshold  Converged?
 Maximum Force            0.001299     0.000450     NO 
 RMS     Force            0.000243     0.000300     YES
 Maximum Displacement     0.409373     0.001800     NO 
 RMS     Displacement     0.052897     0.001200     NO 
 Predicted change in Energy=-1.531406D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 05:28:53 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.867717   -1.090306   -1.226696
      2          6           0       -2.803970    0.188656   -0.390808
      3          1           0       -1.877484   -1.369328   -1.572749
      4          1           0       -3.512880   -0.935726   -2.086323
      5          1           0       -3.277781   -1.915980   -0.654442
      6          7           0       -2.186690    1.281005   -1.160442
      7          1           0       -2.556396    2.180161   -0.875891
      8          1           0       -2.404307    1.173156   -2.141102
      9          6           0       -1.976724   -0.067185    0.862557
     10          1           0       -3.810570    0.475285   -0.090099
     11          8           0       -2.550024   -0.729238    1.842507
     12          1           0       -3.481502   -0.904116    1.703561
     13          8           0       -0.821209    0.263122    0.953894
     14          1           0        1.632071   -0.066385    1.420124
     15          6           0        2.602328   -0.049093    0.931629
     16          7           0        1.795443    1.773043   -0.509840
     17          1           0        3.268614    0.600585    1.489783
     18          1           0        1.896608    2.264208    0.367903
     19          8           0        0.463592   -0.170423   -1.617992
     20          6           0        2.470427    0.473920   -0.502578
     21          1           0        3.018946   -1.050679    0.964226
     22          6           0        1.608844   -0.462692   -1.333840
     23          1           0        2.158867    2.392710   -1.220656
     24          8           0        2.090239   -1.612367   -1.718478
     25          1           0        3.454928    0.538253   -0.964242
     26          1           0        3.005743   -1.755757   -1.471929
     27         29           0       -0.188762    1.598951   -0.772219
     28         17           0       -0.549518    3.651312   -0.045411
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529220   0.000000
     3  H    1.085435   2.163948   0.000000
     4  H    1.085858   2.154428   1.768131   0.000000
     5  H    1.085064   2.173359   1.761519   1.751129   0.000000
     6  N    2.468056   1.471936   2.699975   2.744072   3.415732
     7  H    3.303927   2.064628   3.680408   3.476889   4.165069
     8  H    2.484783   2.047559   2.657968   2.383132   3.537778
     9  C    2.491108   1.523389   2.763356   3.436573   2.722513
    10  H    2.152184   1.088956   3.055760   2.462617   2.514059
    11  O    3.106655   2.427903   3.539209   4.050362   2.858800
    12  H    2.999634   2.457557   3.677432   3.790146   2.574014
    13  O    3.282519   2.396895   3.188186   4.233822   3.656498
    14  H    5.319978   4.798226   4.792903   6.286608   5.641939
    15  C    5.971925   5.570765   5.299400   6.876766   6.369974
    16  N    5.518851   4.866112   4.949208   6.164497   6.274345
    17  H    6.920472   6.370446   6.304124   7.819044   7.333900
    18  H    6.041051   5.194130   5.586813   6.747248   6.730042
    19  O    3.478062   3.508828   2.630599   4.076438   4.239489
    20  C    5.609540   5.283288   4.842227   6.347859   6.227085
    21  H    6.281282   6.105605   5.523839   7.209980   6.558781
    22  C    4.521613   4.559220   3.610201   5.198273   5.143222
    23  H    6.115389   5.493291   5.528926   6.632991   6.960068
    24  O    5.009564   5.381419   3.977830   5.655802   5.480876
    25  H    6.534288   6.294826   5.695942   7.209856   7.172768
    26  H    5.916122   6.221119   4.899530   6.598664   6.338504
    27  Cu   3.823016   2.995616   3.507607   4.381919   4.680881
    28  Cl   5.408551   4.146305   5.413232   5.829902   6.229693
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012983   0.000000
     8  H    1.010288   1.624176   0.000000
     9  C    2.440128   2.899791   3.277688   0.000000
    10  H    2.105185   2.257659   2.582868   2.136544   0.000000
    11  O    3.631913   3.981750   4.416953   1.314264   2.602848
    12  H    3.828029   4.125792   4.500760   1.916273   2.286537
    13  O    2.714965   3.167653   3.593516   1.205263   3.173517
    14  H    4.801844   5.278438   5.523689   3.651613   5.674197
    15  C    5.392644   5.903316   6.000163   4.579608   6.514918
    16  N    4.064821   4.386142   4.545193   4.415785   5.769553
    17  H    6.103032   6.482455   6.759674   5.324744   7.254417
    18  H    4.469435   4.624212   5.097389   4.547832   5.998491
    19  O    3.056139   3.898241   3.209937   3.481224   4.584741
    20  C    4.772097   5.321614   5.190061   4.683326   6.294527
    21  H    6.086839   6.701402   6.633263   5.092574   7.076896
    22  C    4.180505   4.954151   4.408294   4.223373   5.638860
    23  H    4.485909   4.732626   4.812181   5.243469   6.370938
    24  O    5.193758   6.056768   5.304592   5.058608   6.467570
    25  H    5.693683   6.232149   6.009886   5.762515   7.318165
    26  H    6.023314   6.839891   6.188293   5.755525   7.304048
    27  Cu   2.059981   2.440132   2.638898   2.940290   3.852973
    28  Cl   3.089010   2.623270   3.738104   4.085161   4.552319
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957883   0.000000
    13  O    2.182479   3.000268   0.000000
    14  H    4.255315   5.189486   2.518835   0.000000
    15  C    5.276270   6.191925   3.437816   1.086428   0.000000
    16  N    5.538776   6.317633   3.356970   2.671132   2.459487
    17  H    5.979080   6.919097   4.138564   1.768608   1.085152
    18  H    5.559471   6.383285   3.425530   2.570761   2.483382
    19  O    4.622684   5.209106   2.907451   3.256734   3.330087
    20  C    5.670269   6.495499   3.605637   2.165999   1.532283
    21  H    5.646958   6.543999   4.058691   1.760710   1.085269
    22  C    5.239887   5.944097   3.415508   2.782430   2.508072
    23  H    6.426755   7.157784   4.259655   3.646694   3.285025
    24  O    5.915452   6.576950   4.374421   3.528569   3.119155
    25  H    6.748616   7.570447   4.694708   3.061632   2.160145
    26  H    6.550250   7.272784   4.960449   3.620073   2.975322
    27  Cu   4.222892   4.820474   2.272420   3.300779   3.661875
    28  Cl   5.172570   5.692747   3.542916   4.552844   4.957997
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.746523   0.000000
    18  H    1.010896   2.430773   0.000000
    19  O    2.603630   4.256862   3.453222   0.000000
    20  C    1.464028   2.150034   2.071747   2.384684   0.000000
    21  H    3.412219   1.750777   3.550172   3.737985   2.185587
    22  C    2.390043   3.443580   3.227185   1.215634   1.520055
    23  H    1.010605   3.433618   1.615182   3.098626   2.072308
    24  O    3.606759   4.071690   4.406621   2.176070   2.444494
    25  H    2.117800   2.461877   2.679905   3.142881   1.089272
    26  H    3.852645   3.793836   4.557991   2.999525   2.489511
    27  Cu   2.009035   4.250511   2.468038   2.066781   2.899947
    28  Cl   3.040136   5.122684   2.842256   4.255004   4.407367
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.759569   0.000000
    23  H    4.167778   2.910095   0.000000
    24  O    2.893940   1.304393   4.036481   0.000000
    25  H    2.536489   2.132257   2.276956   2.656391   0.000000
    26  H    2.536170   1.908511   4.241476   0.958903   2.392070
    27  Cu   4.508345   2.792343   2.518434   4.049916   3.799793
    28  Cl   5.988491   4.821162   3.209459   6.121584   5.154703
                   26         27         28
    26  H    0.000000
    27  Cu   4.684925   0.000000
    28  Cl   6.626555   2.206939   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.46D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.454504    1.957746    1.110992
      2          6           0       -2.536384    0.639171    0.340816
      3          1           0       -1.419663    2.225198    1.300048
      4          1           0       -2.974667    1.862307    2.059364
      5          1           0       -2.924047    2.766363    0.560507
      6          7           0       -1.839408   -0.432099    1.071022
      7          1           0       -2.264359   -1.333119    0.887410
      8          1           0       -1.913814   -0.271673    2.065713
      9          6           0       -1.889588    0.811901   -1.027589
     10          1           0       -3.581168    0.366738    0.199280
     11          8           0       -2.581781    1.442294   -1.949958
     12          1           0       -3.480378    1.649495   -1.690860
     13          8           0       -0.765772    0.445525   -1.263098
     14          1           0        1.603233    0.683925   -2.084992
     15          6           0        2.632259    0.662852   -1.737161
     16          7           0        1.999489   -1.065404   -0.105654
     17          1           0        3.199165   -0.030983   -2.349342
     18          1           0        1.965186   -1.600417   -0.962681
     19          8           0        0.878697    0.964986    1.077660
     20          6           0        2.693661    0.212572   -0.273819
     21          1           0        3.060918    1.649743   -1.878952
     22          6           0        1.978094    1.211348    0.621153
     23          1           0        2.446776   -1.660431    0.577864
     24          8           0        2.532980    2.364155    0.875278
     25          1           0        3.732005    0.142855    0.047885
     26          1           0        3.407197    2.470061    0.495775
     27         29           0        0.076427   -0.823755    0.423176
     28         17           0       -0.426327   -2.897522   -0.140125
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5903444      0.4560946      0.3424519
 Leave Link  202 at Sat Jul 24 05:28:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1605.5445579776 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 05:28:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.73D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 05:28:55 2021, MaxMem=  4294967296 cpu:        30.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 05:28:56 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999757   -0.018435    0.000939   -0.012016 Ang=  -2.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05365563064    
 Leave Link  401 at Sat Jul 24 05:29:01 2021, MaxMem=  4294967296 cpu:        67.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.47790896090    
 DIIS: error= 7.01D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47790896090     IErMin= 1 ErrMin= 7.01D-03
 ErrMax= 7.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.10D-03 MaxDP=6.12D-01              OVMax= 2.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.53D-03    CP:  9.75D-01
 E= -2747.48829141367     Delta-E=       -0.010382452769 Rises=F Damp=F
 DIIS: error= 3.78D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48829141367     IErMin= 2 ErrMin= 3.78D-04
 ErrMax= 3.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03
 Coeff-Com: -0.211D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.211D-01 0.102D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=9.92D-04 MaxDP=1.14D-01 DE=-1.04D-02 OVMax= 8.08D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.09D-04    CP:  9.68D-01  1.06D+00
 E= -2747.48874830278     Delta-E=       -0.000456889112 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48874830278     IErMin= 3 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 8.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com: -0.854D-02 0.193D+00 0.816D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.852D-02 0.193D+00 0.816D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=4.26D-02 DE=-4.57D-04 OVMax= 2.51D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.04D-04    CP:  9.69D-01  1.07D+00  1.28D+00
 E= -2747.48879653863     Delta-E=       -0.000048235845 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48879653863     IErMin= 4 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.88D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.161D-03-0.118D+00 0.468D+00 0.650D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.161D-03-0.117D+00 0.467D+00 0.650D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=2.18D-02 DE=-4.82D-05 OVMax= 2.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  9.69D-01  1.07D+00  1.45D+00  8.93D-01
 E= -2747.48883249071     Delta-E=       -0.000035952080 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48883249071     IErMin= 5 ErrMin= 1.47D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.30D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com:  0.578D-03-0.621D-01 0.117D+00 0.269D+00 0.676D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.577D-03-0.620D-01 0.117D+00 0.268D+00 0.676D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=3.07D-02 DE=-3.60D-05 OVMax= 1.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.89D-05    CP:  9.67D-01  1.07D+00  1.56D+00  9.87D-01  1.06D+00
 E= -2747.48884313919     Delta-E=       -0.000010648480 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48884313919     IErMin= 6 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-06 BMatP= 1.39D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.197D-03 0.200D-01-0.116D+00-0.138D+00 0.157D+00 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.197D-03 0.199D-01-0.116D+00-0.138D+00 0.157D+00 0.108D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=9.03D-05 MaxDP=1.52D-02 DE=-1.06D-05 OVMax= 2.45D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.48D-05    CP:  9.67D-01  1.07D+00  1.60D+00  9.91D-01  1.58D+00
                    CP:  1.49D+00
 E= -2747.48885620356     Delta-E=       -0.000013064371 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48885620356     IErMin= 7 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 6.95D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.281D-03 0.640D-01-0.187D+00-0.309D+00-0.337D+00 0.759D+00
 Coeff-Com:  0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.281D-03 0.639D-01-0.187D+00-0.309D+00-0.336D+00 0.758D+00
 Coeff:      0.101D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.70D-02 DE=-1.31D-05 OVMax= 3.32D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  9.67D-01  1.07D+00  1.66D+00  1.08D+00  1.90D+00
                    CP:  2.38D+00  1.89D+00
 E= -2747.48887066269     Delta-E=       -0.000014459130 Rises=F Damp=F
 DIIS: error= 8.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48887066269     IErMin= 8 ErrMin= 8.83D-05
 ErrMax= 8.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 5.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-03 0.106D-01 0.204D-01-0.160D-01-0.287D+00-0.561D+00
 Coeff-Com:  0.438D+00 0.140D+01
 Coeff:     -0.288D-03 0.106D-01 0.204D-01-0.160D-01-0.287D+00-0.561D+00
 Coeff:      0.438D+00 0.140D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.63D-02 DE=-1.45D-05 OVMax= 4.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.69D-05    CP:  9.66D-01  1.08D+00  1.66D+00  1.07D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00
 E= -2747.48888384178     Delta-E=       -0.000013179089 Rises=F Damp=F
 DIIS: error= 5.06D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48888384178     IErMin= 9 ErrMin= 5.06D-05
 ErrMax= 5.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-04-0.472D-01 0.156D+00 0.245D+00 0.145D+00-0.932D+00
 Coeff-Com: -0.661D+00 0.734D+00 0.136D+01
 Coeff:      0.859D-04-0.472D-01 0.156D+00 0.245D+00 0.145D+00-0.932D+00
 Coeff:     -0.661D+00 0.734D+00 0.136D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=2.81D-02 DE=-1.32D-05 OVMax= 4.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.47D-05    CP:  9.64D-01  1.09D+00  1.62D+00  1.04D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.48889097442     Delta-E=       -0.000007132641 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48889097442     IErMin=10 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-04-0.183D-01 0.466D-01 0.828D-01 0.112D+00-0.211D+00
 Coeff-Com: -0.281D+00-0.704D-01 0.477D+00 0.862D+00
 Coeff:      0.919D-04-0.183D-01 0.466D-01 0.828D-01 0.112D+00-0.211D+00
 Coeff:     -0.281D+00-0.704D-01 0.477D+00 0.862D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=4.94D-05 MaxDP=6.54D-03 DE=-7.13D-06 OVMax= 1.05D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  9.64D-01  1.09D+00  1.59D+00  1.02D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
 E= -2747.48889146464     Delta-E=       -0.000000490222 Rises=F Damp=F
 DIIS: error= 5.80D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48889146464     IErMin=11 ErrMin= 5.80D-06
 ErrMax= 5.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 2.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-05 0.580D-02-0.221D-01-0.317D-01-0.842D-02 0.148D+00
 Coeff-Com:  0.678D-01-0.152D+00-0.185D+00 0.165D+00 0.101D+01
 Coeff:      0.169D-05 0.580D-02-0.221D-01-0.317D-01-0.842D-02 0.148D+00
 Coeff:      0.678D-01-0.152D+00-0.185D+00 0.165D+00 0.101D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=4.92D-03 DE=-4.90D-07 OVMax= 3.51D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.96D-06    CP:  9.64D-01  1.09D+00  1.58D+00  1.02D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.45D+00
 E= -2747.48889153305     Delta-E=       -0.000000068408 Rises=F Damp=F
 DIIS: error= 4.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48889153305     IErMin=12 ErrMin= 4.50D-06
 ErrMax= 4.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.438D-02-0.131D-01-0.206D-01-0.213D-01 0.794D-01
 Coeff-Com:  0.515D-01-0.236D-01-0.135D+00-0.659D-01 0.319D+00 0.825D+00
 Coeff:     -0.123D-04 0.438D-02-0.131D-01-0.206D-01-0.213D-01 0.794D-01
 Coeff:      0.515D-01-0.236D-01-0.135D+00-0.659D-01 0.319D+00 0.825D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=8.71D-06 MaxDP=1.78D-03 DE=-6.84D-08 OVMax= 1.16D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.64D-01  1.09D+00  1.58D+00  1.02D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.56D+00  1.35D+00
 E= -2747.48889155522     Delta-E=       -0.000000022168 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48889155522     IErMin=13 ErrMin= 3.79D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.383D-05-0.107D-02 0.506D-02 0.703D-02-0.310D-02-0.347D-01
 Coeff-Com: -0.148D-01 0.564D-01 0.310D-01-0.794D-01-0.317D+00 0.241D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.383D-05-0.107D-02 0.506D-02 0.703D-02-0.310D-02-0.347D-01
 Coeff:     -0.148D-01 0.564D-01 0.310D-01-0.794D-01-0.317D+00 0.241D+00
 Coeff:      0.111D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=5.21D-06 MaxDP=9.80D-04 DE=-2.22D-08 OVMax= 1.20D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.63D-07    CP:  9.64D-01  1.09D+00  1.58D+00  1.02D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.62D+00  1.60D+00  1.89D+00
 E= -2747.48889157848     Delta-E=       -0.000000023261 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48889157848     IErMin=14 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.421D-02 0.131D-01 0.200D-01 0.192D-01-0.827D-01
 Coeff-Com: -0.428D-01 0.296D-01 0.131D+00 0.344D-01-0.381D+00-0.729D+00
 Coeff-Com:  0.307D+00 0.169D+01
 Coeff:      0.104D-04-0.421D-02 0.131D-01 0.200D-01 0.192D-01-0.827D-01
 Coeff:     -0.428D-01 0.296D-01 0.131D+00 0.344D-01-0.381D+00-0.729D+00
 Coeff:      0.307D+00 0.169D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=5.64D-06 MaxDP=7.91D-04 DE=-2.33D-08 OVMax= 2.01D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.64D-01  1.09D+00  1.58D+00  1.02D+00  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.70D+00  1.91D+00  3.00D+00  2.85D+00
 E= -2747.48889160806     Delta-E=       -0.000000029586 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48889160806     IErMin=15 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 6.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-05-0.126D-02 0.291D-02 0.479D-02 0.120D-01-0.171D-01
 Coeff-Com: -0.851D-02-0.246D-01 0.416D-01 0.590D-01 0.213D-01-0.489D+00
 Coeff-Com: -0.594D+00 0.825D+00 0.117D+01
 Coeff:      0.754D-05-0.126D-02 0.291D-02 0.479D-02 0.120D-01-0.171D-01
 Coeff:     -0.851D-02-0.246D-01 0.416D-01 0.590D-01 0.213D-01-0.489D+00
 Coeff:     -0.594D+00 0.825D+00 0.117D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=6.06D-06 MaxDP=9.87D-04 DE=-2.96D-08 OVMax= 1.68D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  9.64D-01  1.09D+00  1.58D+00  1.03D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.76D+00  2.16D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2747.48889162069     Delta-E=       -0.000000012631 Rises=F Damp=F
 DIIS: error= 7.20D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48889162069     IErMin=16 ErrMin= 7.20D-07
 ErrMax= 7.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 2.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-06 0.103D-02-0.360D-02-0.549D-02-0.173D-02 0.230D-01
 Coeff-Com:  0.137D-01-0.232D-01-0.304D-01 0.114D-01 0.157D+00 0.680D-01
 Coeff-Com: -0.393D+00-0.286D+00 0.523D+00 0.947D+00
 Coeff:     -0.835D-06 0.103D-02-0.360D-02-0.549D-02-0.173D-02 0.230D-01
 Coeff:      0.137D-01-0.232D-01-0.304D-01 0.114D-01 0.157D+00 0.680D-01
 Coeff:     -0.393D+00-0.286D+00 0.523D+00 0.947D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=3.44D-04 DE=-1.26D-08 OVMax= 7.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.93D-07    CP:  9.64D-01  1.09D+00  1.58D+00  1.03D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.78D+00  2.26D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.51D+00
 E= -2747.48889162275     Delta-E=       -0.000000002051 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48889162275     IErMin=17 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 7.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.420D-03-0.125D-02-0.201D-02-0.198D-02 0.709D-02
 Coeff-Com:  0.551D-02-0.275D-02-0.127D-01-0.570D-02 0.383D-01 0.895D-01
 Coeff-Com: -0.693D-02-0.202D+00-0.501D-01 0.238D+00 0.907D+00
 Coeff:     -0.116D-05 0.420D-03-0.125D-02-0.201D-02-0.198D-02 0.709D-02
 Coeff:      0.551D-02-0.275D-02-0.127D-01-0.570D-02 0.383D-01 0.895D-01
 Coeff:     -0.693D-02-0.202D+00-0.501D-01 0.238D+00 0.907D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=4.97D-07 MaxDP=8.60D-05 DE=-2.05D-09 OVMax= 1.63D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.64D-01  1.09D+00  1.58D+00  1.03D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.79D+00  2.27D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.61D+00  1.38D+00
 E= -2747.48889162292     Delta-E=       -0.000000000174 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48889162292     IErMin=18 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 9.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.802D-07-0.132D-03 0.482D-03 0.670D-03 0.299D-03-0.357D-02
 Coeff-Com: -0.101D-02 0.288D-02 0.410D-02-0.288D-02-0.203D-01 0.316D-03
 Coeff-Com:  0.591D-01 0.224D-01-0.850D-01-0.124D+00 0.840D-01 0.106D+01
 Coeff:      0.802D-07-0.132D-03 0.482D-03 0.670D-03 0.299D-03-0.357D-02
 Coeff:     -0.101D-02 0.288D-02 0.410D-02-0.288D-02-0.203D-01 0.316D-03
 Coeff:      0.591D-01 0.224D-01-0.850D-01-0.124D+00 0.840D-01 0.106D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=2.73D-05 DE=-1.74D-10 OVMax= 5.16D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.48D-08    CP:  9.64D-01  1.09D+00  1.58D+00  1.03D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.79D+00  2.28D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.63D+00  1.63D+00  1.41D+00
 E= -2747.48889162289     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.48889162292     IErMin=19 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-06-0.881D-04 0.281D-03 0.398D-03 0.517D-03-0.193D-02
 Coeff-Com: -0.639D-03 0.394D-03 0.304D-02-0.101D-03-0.965D-02-0.161D-01
 Coeff-Com:  0.738D-02 0.439D-01 0.121D-02-0.660D-01-0.206D+00 0.138D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.190D-06-0.881D-04 0.281D-03 0.398D-03 0.517D-03-0.193D-02
 Coeff:     -0.639D-03 0.394D-03 0.304D-02-0.101D-03-0.965D-02-0.161D-01
 Coeff:      0.738D-02 0.439D-01 0.121D-02-0.660D-01-0.206D+00 0.138D+00
 Coeff:      0.111D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.79D-07 MaxDP=3.05D-05 DE= 2.91D-11 OVMax= 3.41D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.33D-08    CP:  9.64D-01  1.09D+00  1.58D+00  1.03D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.79D+00  2.28D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.63D+00  1.73D+00  1.73D+00  1.47D+00
 E= -2747.48889162297     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 8.97D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48889162297     IErMin=20 ErrMin= 8.97D-08
 ErrMax= 8.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-06 0.867D-04-0.296D-03-0.431D-03-0.281D-03 0.212D-02
 Coeff-Com:  0.692D-03-0.139D-02-0.259D-02 0.868D-03 0.111D-01 0.479D-02
 Coeff-Com: -0.278D-01-0.210D-01 0.383D-01 0.695D-01-0.262D-02-0.518D+00
 Coeff-Com: -0.167D+00 0.161D+01
 Coeff:     -0.110D-06 0.867D-04-0.296D-03-0.431D-03-0.281D-03 0.212D-02
 Coeff:      0.692D-03-0.139D-02-0.259D-02 0.868D-03 0.111D-01 0.479D-02
 Coeff:     -0.278D-01-0.210D-01 0.383D-01 0.695D-01-0.262D-02-0.518D+00
 Coeff:     -0.167D+00 0.161D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=3.53D-05 DE=-8.28D-11 OVMax= 4.26D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48889162307     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 6.42D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48889162307     IErMin=20 ErrMin= 6.42D-08
 ErrMax= 6.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 5.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-04-0.867D-04-0.809D-04-0.341D-03 0.913D-03-0.350D-03
 Coeff-Com:  0.486D-03-0.134D-02 0.529D-03 0.311D-02 0.776D-02 0.246D-02
 Coeff-Com: -0.231D-01-0.984D-02 0.283D-01 0.146D+00 0.133D-02-0.737D+00
 Coeff-Com: -0.353D+00 0.193D+01
 Coeff:      0.249D-04-0.867D-04-0.809D-04-0.341D-03 0.913D-03-0.350D-03
 Coeff:      0.486D-03-0.134D-02 0.529D-03 0.311D-02 0.776D-02 0.246D-02
 Coeff:     -0.231D-01-0.984D-02 0.283D-01 0.146D+00 0.133D-02-0.737D+00
 Coeff:     -0.353D+00 0.193D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=3.33D-05 DE=-9.73D-11 OVMax= 5.36D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00
 E= -2747.48889162317     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 3.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48889162317     IErMin=20 ErrMin= 3.15D-08
 ErrMax= 3.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04 0.208D-04-0.131D-03-0.489D-04-0.954D-04 0.493D-03
 Coeff-Com: -0.103D-03-0.316D-03-0.196D-02 0.276D-02 0.118D-01-0.232D-02
 Coeff-Com: -0.206D-01-0.181D-01 0.519D-01 0.229D+00-0.136D+00-0.900D+00
 Coeff-Com:  0.515D+00 0.127D+01
 Coeff:      0.100D-04 0.208D-04-0.131D-03-0.489D-04-0.954D-04 0.493D-03
 Coeff:     -0.103D-03-0.316D-03-0.196D-02 0.276D-02 0.118D-01-0.232D-02
 Coeff:     -0.206D-01-0.181D-01 0.519D-01 0.229D+00-0.136D+00-0.900D+00
 Coeff:      0.515D+00 0.127D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=2.75D-05 DE=-1.04D-10 OVMax= 3.75D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.14D-08    CP:  1.00D+00  1.86D+00
 E= -2747.48889162306     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 9.27D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48889162317     IErMin=20 ErrMin= 9.27D-09
 ErrMax= 9.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-05 0.150D-04-0.553D-04 0.923D-04-0.540D-04 0.942D-04
 Coeff-Com: -0.189D-03-0.767D-03-0.727D-03 0.187D-02 0.446D-02-0.294D-02
 Coeff-Com: -0.108D-01-0.228D-01 0.610D-01 0.166D+00-0.165D+00-0.399D+00
 Coeff-Com:  0.390D+00 0.978D+00
 Coeff:     -0.663D-05 0.150D-04-0.553D-04 0.923D-04-0.540D-04 0.942D-04
 Coeff:     -0.189D-03-0.767D-03-0.727D-03 0.187D-02 0.446D-02-0.294D-02
 Coeff:     -0.108D-01-0.228D-01 0.610D-01 0.166D+00-0.165D+00-0.399D+00
 Coeff:      0.390D+00 0.978D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=7.22D-08 MaxDP=9.63D-06 DE= 1.09D-10 OVMax= 1.17D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.22D-09    CP:  1.00D+00  2.20D+00  1.83D+00
 E= -2747.48889162308     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 4.08D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48889162317     IErMin=20 ErrMin= 4.08D-09
 ErrMax= 4.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-14 BMatP= 2.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04 0.583D-06-0.105D-04-0.358D-04 0.521D-04 0.130D-04
 Coeff-Com: -0.204D-04-0.863D-03-0.156D-02 0.210D-02 0.288D-02 0.112D-05
 Coeff-Com: -0.173D-01-0.270D-01 0.833D-01 0.135D+00-0.236D+00-0.153D+00
 Coeff-Com:  0.297D+00 0.915D+00
 Coeff:      0.152D-04 0.583D-06-0.105D-04-0.358D-04 0.521D-04 0.130D-04
 Coeff:     -0.204D-04-0.863D-03-0.156D-02 0.210D-02 0.288D-02 0.112D-05
 Coeff:     -0.173D-01-0.270D-01 0.833D-01 0.135D+00-0.236D+00-0.153D+00
 Coeff:      0.297D+00 0.915D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=4.91D-06 DE=-1.82D-11 OVMax= 3.23D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.91D-09    CP:  1.00D+00  2.29D+00  2.23D+00  1.80D+00
 E= -2747.48889162312     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.52D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.48889162317     IErMin=20 ErrMin= 1.52D-09
 ErrMax= 1.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-15 BMatP= 7.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.175D-04-0.187D-05-0.474D-05 0.441D-04 0.681D-04
 Coeff-Com: -0.221D-03-0.601D-03 0.153D-03 0.107D-02 0.993D-03-0.192D-02
 Coeff-Com: -0.125D-01 0.297D-02 0.463D-01-0.591D-02-0.695D-01-0.771D-01
 Coeff-Com:  0.109D+00 0.101D+01
 Coeff:      0.144D-04-0.175D-04-0.187D-05-0.474D-05 0.441D-04 0.681D-04
 Coeff:     -0.221D-03-0.601D-03 0.153D-03 0.107D-02 0.993D-03-0.192D-02
 Coeff:     -0.125D-01 0.297D-02 0.463D-01-0.591D-02-0.695D-01-0.771D-01
 Coeff:      0.109D+00 0.101D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.62D-06 DE=-3.46D-11 OVMax= 8.85D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.31D-09    CP:  1.00D+00  2.32D+00  2.34D+00  1.89D+00  1.59D+00
 E= -2747.48889162311     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.18D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.48889162317     IErMin=20 ErrMin= 1.18D-09
 ErrMax= 1.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 8.38D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.69D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.69D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.73D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.265D-04 0.121D-03-0.121D-03-0.217D-03-0.228D-04 0.161D-02
 Coeff-Com:  0.169D-02-0.932D-02-0.125D-01 0.291D-01 0.169D-01-0.562D-01
 Coeff-Com: -0.136D+00 0.216D+00 0.948D+00
 Coeff:      0.265D-04 0.121D-03-0.121D-03-0.217D-03-0.228D-04 0.161D-02
 Coeff:      0.169D-02-0.932D-02-0.125D-01 0.291D-01 0.169D-01-0.562D-01
 Coeff:     -0.136D+00 0.216D+00 0.948D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=5.30D-09 MaxDP=1.01D-06 DE= 9.09D-12 OVMax= 2.78D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.53D-10    CP:  1.00D+00  2.33D+00  2.36D+00  1.89D+00  1.73D+00
                    CP:  1.38D+00
 E= -2747.48889162309     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 9.67D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.48889162317     IErMin=16 ErrMin= 9.67D-10
 ErrMax= 9.67D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 2.66D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.06D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.148D-03-0.818D-04-0.244D-03-0.537D-04 0.145D-02 0.157D-02
 Coeff-Com: -0.101D-01-0.127D-01 0.269D-01 0.174D-01-0.265D-01-0.952D-01
 Coeff-Com: -0.639D-01 0.506D+00 0.656D+00
 Coeff:      0.148D-03-0.818D-04-0.244D-03-0.537D-04 0.145D-02 0.157D-02
 Coeff:     -0.101D-01-0.127D-01 0.269D-01 0.174D-01-0.265D-01-0.952D-01
 Coeff:     -0.639D-01 0.506D+00 0.656D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=9.86D-10 MaxDP=1.39D-07 DE= 2.18D-11 OVMax= 2.29D-08

 SCF Done:  E(UBHandHLYP) =  -2747.48889162     A.U. after   27 cycles
            NFock= 27  Conv=0.99D-09     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739292944248D+03 PE=-9.719072765038D+03 EE= 2.626746371190D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Leave Link  502 at Sat Jul 24 05:32:55 2021, MaxMem=  4294967296 cpu:      3743.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16649035D+03


 **** Warning!!: The largest beta MO coefficient is  0.19948237D+03

 Leave Link  801 at Sat Jul 24 05:32:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 05:32:56 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 05:32:56 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 05:37:29 2021, MaxMem=  4294967296 cpu:      4338.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 3.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.32D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-01 2.18D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.62D-03 5.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.32D-05 7.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.72D-07 4.79D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.98D-09 5.27D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.79D-11 5.23D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-13 3.96D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-15 4.14D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.07D-16 2.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      121.92 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 05:55:56 2021, MaxMem=  4294967296 cpu:     17678.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 05:55:57 2021, MaxMem=  4294967296 cpu:        17.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 05:55:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 05:59:53 2021, MaxMem=  4294967296 cpu:      3761.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.64458681D-01 2.17783116D+00 7.43798431D-01
 Polarizability= 1.34996540D+02 1.00354786D+00 1.26482578D+02
                -5.41858593D+00 2.67646662D+00 1.04283544D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003504   -0.000186517    0.000136252
      2        6          -0.000017707    0.000519007   -0.000310335
      3        1          -0.000116390    0.000059615   -0.000029670
      4        1           0.000023944    0.000022248    0.000019449
      5        1          -0.000051516   -0.000042674   -0.000006496
      6        7          -0.000157250   -0.000684745    0.000611337
      7        1           0.000210915   -0.000131619   -0.000080282
      8        1           0.000236282    0.000008678    0.000016686
      9        6          -0.001168120   -0.000512627   -0.000406450
     10        1          -0.000038285   -0.000099819    0.000113417
     11        8           0.000364298    0.000080526   -0.000019291
     12        1          -0.000008311    0.000027769   -0.000066519
     13        8           0.000516728    0.000371305    0.000161376
     14        1           0.000486820   -0.000169051   -0.000290485
     15        6          -0.000552895   -0.000484796   -0.000027574
     16        7           0.005420758    0.001234970    0.001357131
     17        1           0.000068463    0.000102182   -0.000085708
     18        1           0.001402891    0.000227573    0.000239034
     19        8          -0.000649573   -0.000198270   -0.003032310
     20        6           0.000846411   -0.002216912    0.000540608
     21        1           0.000203140    0.000040220   -0.000866373
     22        6           0.000046547    0.000064538    0.001529911
     23        1          -0.000109414    0.000272152   -0.000145327
     24        8          -0.000004687    0.000623746    0.000209628
     25        1          -0.000007088    0.000508547    0.000264325
     26        1           0.000071899   -0.000064315    0.000003558
     27       29          -0.006024174   -0.001829740    0.001881552
     28       17          -0.000990179    0.002458012   -0.001717441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006024174 RMS     0.001156343
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 05:59:53 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006033243 RMS     0.001338161
 Search for a local minimum.
 Step number  26 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13382D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.24D-03 DEPred=-1.53D-03 R= 8.09D-01
 TightC=F SS=  1.41D+00  RLast= 1.32D+00 DXNew= 1.2698D+00 3.9686D+00
 Trust test= 8.09D-01 RLast= 1.32D+00 DXMaxT set to 1.27D+00
 ITU=  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00069   0.00155   0.00210   0.00242   0.00281
     Eigenvalues ---    0.00344   0.00387   0.01051   0.01205   0.01339
     Eigenvalues ---    0.01594   0.02155   0.02735   0.03036   0.03250
     Eigenvalues ---    0.03489   0.03673   0.04261   0.04313   0.04579
     Eigenvalues ---    0.04632   0.04807   0.04944   0.05305   0.05404
     Eigenvalues ---    0.05545   0.05790   0.05885   0.05965   0.06464
     Eigenvalues ---    0.07182   0.09100   0.10177   0.11131   0.13225
     Eigenvalues ---    0.14169   0.14376   0.16083   0.16382   0.16531
     Eigenvalues ---    0.16628   0.16753   0.17691   0.17845   0.19194
     Eigenvalues ---    0.20438   0.20819   0.21513   0.22572   0.23064
     Eigenvalues ---    0.26444   0.27504   0.28741   0.31356   0.31619
     Eigenvalues ---    0.34621   0.34978   0.34995   0.36134   0.36248
     Eigenvalues ---    0.36367   0.36708   0.36901   0.38608   0.40707
     Eigenvalues ---    0.45654   0.46551   0.47497   0.47591   0.48975
     Eigenvalues ---    0.50347   0.50695   0.53511   0.56252   0.56522
     Eigenvalues ---    0.88029   0.92029   2.75666
 RFO step:  Lambda=-1.40970433D-03 EMin= 6.92818875D-04
 Quintic linear search produced a step of  0.00962.
 Iteration  1 RMS(Cart)=  0.03274030 RMS(Int)=  0.00886507
 Iteration  2 RMS(Cart)=  0.00607189 RMS(Int)=  0.00109762
 Iteration  3 RMS(Cart)=  0.00011061 RMS(Int)=  0.00109643
 Iteration  4 RMS(Cart)=  0.00000045 RMS(Int)=  0.00109643
 ITry= 1 IFail=0 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 1.27D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88981   0.00006   0.00000   0.00037   0.00037   2.89017
    R2        2.05117  -0.00011   0.00000  -0.00010  -0.00010   2.05107
    R3        2.05198  -0.00003   0.00000  -0.00012  -0.00012   2.05185
    R4        2.05047   0.00005   0.00000   0.00004   0.00004   2.05051
    R5        2.78156  -0.00076  -0.00002  -0.00237  -0.00239   2.77916
    R6        2.87879  -0.00052  -0.00001  -0.00084  -0.00085   2.87794
    R7        2.05783   0.00004   0.00000   0.00023   0.00023   2.05806
    R8        1.91426  -0.00022   0.00001  -0.00032  -0.00031   1.91395
    R9        1.90917  -0.00007   0.00000  -0.00014  -0.00014   1.90903
   R10        2.48360  -0.00027  -0.00001  -0.00106  -0.00107   2.48253
   R11        2.27762   0.00096   0.00001   0.00169   0.00171   2.27932
   R12        1.81014   0.00001   0.00000   0.00015   0.00016   1.81029
   R13        4.29425   0.00049  -0.00027  -0.01442  -0.01469   4.27956
   R14        2.05305  -0.00016   0.00001  -0.00093  -0.00069   2.05236
   R15        8.60363  -0.00018   0.00194   0.25951   0.26241   8.86604
   R16        2.05064   0.00006   0.00000   0.00008   0.00008   2.05072
   R17        2.89559  -0.00212   0.00003  -0.00496  -0.00399   2.89160
   R18        2.05086   0.00001   0.00000   0.00000   0.00000   2.05086
   R19        9.36926   0.00387   0.00083   0.21608   0.21600   9.58526
   R20        1.91032   0.00046  -0.00001  -0.00026  -0.00027   1.91005
   R21        2.76661  -0.00156  -0.00004   0.00162   0.00159   2.76820
   R22        1.90977   0.00023   0.00000   0.00025   0.00025   1.91001
   R23        2.29722   0.00304  -0.00001   0.00050   0.00069   2.29791
   R24        3.90565   0.00047   0.00010   0.00597   0.00524   3.91089
   R25        2.87249   0.00198   0.00002  -0.00299  -0.00206   2.87043
   R26        2.05843  -0.00009   0.00000   0.00008   0.00008   2.05850
   R27        2.46494  -0.00053   0.00000   0.00003   0.00003   2.46498
   R28        1.81206   0.00008   0.00000   0.00003   0.00003   1.81209
   R29        4.17051   0.00057  -0.00003  -0.00137  -0.00210   4.16841
    A1        1.92968   0.00002   0.00001   0.00023   0.00024   1.92992
    A2        1.91605  -0.00006   0.00000  -0.00075  -0.00076   1.91529
    A3        1.94324   0.00005   0.00001   0.00114   0.00115   1.94439
    A4        1.90312  -0.00002   0.00000  -0.00076  -0.00076   1.90236
    A5        1.89368   0.00001   0.00000   0.00037   0.00037   1.89405
    A6        1.87685  -0.00001  -0.00001  -0.00027  -0.00028   1.87657
    A7        1.93087   0.00015   0.00000   0.00120   0.00120   1.93207
    A8        1.90911   0.00025   0.00005   0.00183   0.00189   1.91100
    A9        1.90980  -0.00026   0.00000  -0.00077  -0.00077   1.90903
   A10        1.90402  -0.00064  -0.00006  -0.00282  -0.00288   1.90114
   A11        1.91421   0.00037   0.00003   0.00220   0.00223   1.91644
   A12        1.89544   0.00013  -0.00002  -0.00170  -0.00172   1.89372
   A13        1.93777   0.00020   0.00006   0.00342   0.00347   1.94124
   A14        1.91557   0.00022   0.00002   0.00319   0.00321   1.91878
   A15        1.86378  -0.00005  -0.00005  -0.00101  -0.00107   1.86271
   A16        2.05013   0.00028   0.00002   0.00192   0.00194   2.05206
   A17        2.13760  -0.00009  -0.00001  -0.00010  -0.00011   2.13749
   A18        2.09411  -0.00019  -0.00001  -0.00161  -0.00162   2.09250
   A19        1.99106  -0.00013   0.00001  -0.00017  -0.00016   1.99090
   A20        1.95020   0.00091   0.00012   0.00497   0.00509   1.95528
   A21        1.90351   0.00043  -0.00002   0.00069   0.00058   1.90409
   A22        1.92774   0.00076   0.00001  -0.00226  -0.00235   1.92539
   A23        1.89088   0.00030  -0.00001   0.00162   0.00320   1.89408
   A24        1.90703  -0.00167  -0.00002   0.00063   0.00069   1.90772
   A25        1.87693   0.00058  -0.00001   0.00104   0.00101   1.87795
   A26        1.61566   0.00202  -0.00022   0.02725   0.02677   1.64243
   A27        1.95645  -0.00036   0.00006  -0.00157  -0.00297   1.95348
   A28        1.05420   0.00058  -0.00044  -0.04492  -0.04580   1.00840
   A29        2.78981  -0.00263   0.00030  -0.02568  -0.02742   2.76239
   A30        1.96135  -0.00129   0.00003  -0.00339  -0.00336   1.95799
   A31        1.85127  -0.00002  -0.00003  -0.00108  -0.00111   1.85016
   A32        1.96253   0.00041   0.00003   0.00180   0.00183   1.96436
   A33        1.99055  -0.00029  -0.00008   0.01284   0.00830   1.99885
   A34        1.92539  -0.00288  -0.00004   0.00145   0.00108   1.92647
   A35        1.92873   0.00005   0.00009  -0.00240  -0.00130   1.92743
   A36        1.91671   0.00136   0.00000  -0.00077  -0.00099   1.91573
   A37        1.85743   0.00357  -0.00006   0.00549   0.00498   1.86241
   A38        1.94141  -0.00167   0.00004  -0.00338  -0.00313   1.93828
   A39        1.89326  -0.00035  -0.00004  -0.00030  -0.00055   1.89272
   A40        2.11026   0.00350  -0.00007   0.00864   0.00713   2.11740
   A41        2.08365  -0.00150   0.00002  -0.00277  -0.00203   2.08163
   A42        2.08881  -0.00201   0.00004  -0.00575  -0.00500   2.08382
   A43        1.99143   0.00010  -0.00001   0.00076   0.00075   1.99218
   A44        1.46604   0.00137   0.00037   0.01135   0.01277   1.47881
   A45        1.82453   0.00179   0.00084   0.04862   0.05079   1.87532
   A46        2.95425  -0.00399  -0.00061  -0.04578  -0.04746   2.90679
   A47        0.75000   0.00062  -0.00048  -0.03027  -0.03568   0.71432
   A48        0.74794   0.00084  -0.00028  -0.02401  -0.02935   0.71859
    D1        0.98798  -0.00035  -0.00003  -0.00271  -0.00274   0.98523
    D2       -1.10986   0.00019   0.00002  -0.00115  -0.00113  -1.11099
    D3        3.09890   0.00004   0.00001   0.00029   0.00030   3.09919
    D4       -1.11244  -0.00030  -0.00003  -0.00144  -0.00146  -1.11391
    D5        3.07290   0.00024   0.00002   0.00013   0.00015   3.07305
    D6        0.99848   0.00009   0.00001   0.00157   0.00158   1.00005
    D7        3.09441  -0.00029  -0.00002  -0.00133  -0.00135   3.09307
    D8        0.99658   0.00025   0.00003   0.00024   0.00026   0.99684
    D9       -1.07785   0.00010   0.00002   0.00168   0.00169  -1.07616
   D10        2.61289   0.00007   0.00034  -0.01090  -0.01056   2.60233
   D11        0.55643  -0.00012   0.00035  -0.01373  -0.01338   0.54304
   D12       -1.56942   0.00007   0.00036  -0.00969  -0.00932  -1.57875
   D13        2.65731  -0.00012   0.00037  -0.01252  -0.01215   2.64516
   D14        0.50458   0.00005   0.00032  -0.01214  -0.01182   0.49276
   D15       -1.55188  -0.00014   0.00033  -0.01497  -0.01465  -1.56652
   D16       -1.34794   0.00029   0.00029   0.01983   0.02011  -1.32783
   D17        1.73793   0.00027   0.00037   0.02413   0.02450   1.76243
   D18        2.82105   0.00034   0.00030   0.01897   0.01927   2.84032
   D19       -0.37627   0.00033   0.00038   0.02327   0.02366  -0.35261
   D20        0.73537   0.00020   0.00031   0.01895   0.01926   0.75463
   D21       -2.46194   0.00018   0.00040   0.02325   0.02365  -2.43830
   D22       -0.11320   0.00000   0.00012   0.00513   0.00524  -0.10796
   D23        3.08266   0.00001   0.00004   0.00089   0.00093   3.08359
   D24        0.17684   0.00073  -0.00079  -0.02422  -0.02501   0.15182
   D25       -3.02184   0.00072  -0.00070  -0.01971  -0.02042  -3.04226
   D26       -1.65284  -0.00077   0.00065   0.01669   0.02272  -1.63012
   D27        1.60431   0.00173   0.00058   0.01398   0.00917   1.61349
   D28        0.94214   0.00219   0.00004  -0.00626  -0.00643   0.93571
   D29       -1.10707  -0.00047   0.00008  -0.01243  -0.01243  -1.11950
   D30        3.08811  -0.00093   0.00006  -0.01006  -0.01032   3.07779
   D31       -1.15178   0.00225   0.00007  -0.00611  -0.00614  -1.15792
   D32        3.08220  -0.00041   0.00011  -0.01229  -0.01213   3.07006
   D33        0.99418  -0.00087   0.00010  -0.00991  -0.01002   0.98417
   D34        3.05258   0.00286   0.00007  -0.00684  -0.00599   3.04658
   D35        1.00337   0.00020   0.00011  -0.01301  -0.01199   0.99138
   D36       -1.08464  -0.00026   0.00009  -0.01064  -0.00988  -1.09452
   D37        0.27462   0.00603  -0.00038   0.00743   0.00675   0.28137
   D38       -1.77459   0.00337  -0.00034   0.00125   0.00075  -1.77384
   D39        2.42058   0.00291  -0.00035   0.00363   0.00287   2.42345
   D40        2.89365   0.00104   0.00103   0.05090   0.05193   2.94558
   D41        0.96066   0.00427   0.00086   0.05874   0.06023   1.02089
   D42       -0.31375  -0.00007   0.00228   0.16297   0.16375  -0.14999
   D43        0.43156   0.00003  -0.00006  -0.00073  -0.00117   0.43039
   D44        2.52434   0.00063   0.00000   0.00046   0.00085   2.52519
   D45       -1.69991   0.00143  -0.00006   0.00154   0.00147  -1.69844
   D46        2.51898  -0.00062  -0.00005  -0.00326  -0.00369   2.51529
   D47       -1.67143  -0.00002   0.00001  -0.00207  -0.00166  -1.67309
   D48        0.38751   0.00078  -0.00005  -0.00098  -0.00105   0.38646
   D49       -0.06724  -0.00134  -0.00011   0.00235   0.00242  -0.06481
   D50        3.04188  -0.00169  -0.00008   0.00661   0.00667   3.04854
   D51       -1.55530   0.00178   0.00022   0.01040   0.01291  -1.54239
   D52        0.94371   0.00178   0.00727   0.21805   0.22471   1.16843
   D53        1.82487  -0.00194   0.00008   0.01900   0.01894   1.84381
   D54       -1.28414  -0.00160   0.00005   0.01467   0.01464  -1.26951
   D55       -0.26575  -0.00065   0.00011   0.01529   0.01537  -0.25037
   D56        2.90842  -0.00030   0.00008   0.01096   0.01107   2.91949
   D57       -2.35622  -0.00047   0.00012   0.01641   0.01660  -2.33962
   D58        0.81795  -0.00012   0.00009   0.01207   0.01230   0.83024
   D59        3.11738   0.00013  -0.00004  -0.00295  -0.00292   3.11445
   D60       -0.05629  -0.00012  -0.00001   0.00154   0.00147  -0.05483
   D61        0.90512   0.00118   0.00019   0.01895   0.01855   0.92367
   D62        1.21800   0.00058   0.00036   0.02258   0.02447   1.24247
   D63       -1.57321   0.00165  -0.00685  -0.18701  -0.19371  -1.76692
   D64       -1.26034   0.00104  -0.00668  -0.18339  -0.18779  -1.44812
         Item               Value     Threshold  Converged?
 Maximum Force            0.006033     0.000450     NO 
 RMS     Force            0.001338     0.000300     NO 
 Maximum Displacement     0.264676     0.001800     NO 
 RMS     Displacement     0.035463     0.001200     NO 
 Predicted change in Energy=-9.155862D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 05:59:56 2021, MaxMem=  4294967296 cpu:        41.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.870415   -1.098320   -1.215334
      2          6           0       -2.810089    0.187749   -0.389807
      3          1           0       -1.880089   -1.375733   -1.562248
      4          1           0       -3.517938   -0.952451   -2.074625
      5          1           0       -3.276105   -1.921692   -0.636646
      6          7           0       -2.197516    1.275895   -1.166700
      7          1           0       -2.575328    2.176263   -0.897629
      8          1           0       -2.402886    1.156104   -2.148537
      9          6           0       -1.979931   -0.051868    0.864292
     10          1           0       -3.817496    0.471328   -0.088460
     11          8           0       -2.538179   -0.726887    1.843329
     12          1           0       -3.464452   -0.926232    1.701987
     13          8           0       -0.832443    0.307312    0.959666
     14          1           0        1.650002   -0.096545    1.425927
     15          6           0        2.615099   -0.079548    0.928106
     16          7           0        1.801360    1.776755   -0.464845
     17          1           0        3.294482    0.551242    1.492188
     18          1           0        1.913922    2.246000    0.423278
     19          8           0        0.461626   -0.147812   -1.622755
     20          6           0        2.471186    0.474265   -0.491050
     21          1           0        3.022396   -1.085486    0.931200
     22          6           0        1.604687   -0.445529   -1.333909
     23          1           0        2.161820    2.412103   -1.163406
     24          8           0        2.084677   -1.591857   -1.730172
     25          1           0        3.452150    0.548005   -0.958893
     26          1           0        2.998892   -1.741066   -1.482246
     27         29           0       -0.205847    1.619072   -0.776790
     28         17           0       -0.562474    3.714025   -0.185471
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529414   0.000000
     3  H    1.085382   2.164255   0.000000
     4  H    1.085793   2.154001   1.767554   0.000000
     5  H    1.085083   2.174361   1.761724   1.750912   0.000000
     6  N    2.468209   1.470670   2.699695   2.744698   3.415974
     7  H    3.303166   2.065716   3.679912   3.473137   4.165626
     8  H    2.484327   2.048575   2.650897   2.386380   3.538525
     9  C    2.492562   1.522939   2.765987   3.437113   2.725642
    10  H    2.151883   1.089080   3.055689   2.462059   2.513993
    11  O    3.098993   2.428454   3.528745   4.044894   2.849977
    12  H    2.982156   2.458607   3.656158   3.777082   2.548651
    13  O    3.295414   2.397177   3.207842   4.243325   3.672623
    14  H    5.330476   4.823912   4.798651   6.300321   5.643749
    15  C    5.976879   5.589365   5.299874   6.884220   6.367749
    16  N    5.536674   4.878117   4.969460   6.191517   6.284001
    17  H    6.932365   6.398423   6.310230   7.835325   7.336209
    18  H    6.062953   5.216684   5.608368   6.780466   6.740140
    19  O    3.488833   3.512390   2.644821   4.085164   4.253198
    20  C    5.615185   5.290010   4.848046   6.357109   6.228416
    21  H    6.271602   6.114251   5.507802   7.199212   6.544349
    22  C    4.524017   4.558796   3.614012   5.200665   5.146588
    23  H    6.135890   5.501462   5.553720   6.664098   6.973542
    24  O    5.006153   5.377947   3.974201   5.649494   5.481110
    25  H    6.538422   6.298355   5.700664   7.216533   7.174445
    26  H    5.910425   6.217557   4.893294   6.591047   6.334292
    27  Cu   3.830987   2.996752   3.519786   4.389426   4.688618
    28  Cl   5.435611   4.186663   5.434820   5.837779   6.271257
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012819   0.000000
     8  H    1.010213   1.623339   0.000000
     9  C    2.436232   2.902315   3.273412   0.000000
    10  H    2.105770   2.259323   2.591130   2.134974   0.000000
    11  O    3.631455   3.992807   4.415762   1.313700   2.608482
    12  H    3.831953   4.144155   4.504396   1.915738   2.298590
    13  O    2.706106   3.159140   3.584364   1.206165   3.167966
    14  H    4.838254   5.330852   5.547236   3.673396   5.701700
    15  C    5.420950   5.946639   6.014378   4.595556   6.535682
    16  N    4.090778   4.416141   4.571182   4.405522   5.780773
    17  H    6.144661   6.542674   6.788280   5.345786   7.285950
    18  H    4.513652   4.680067   5.141687   4.542773   6.021669
    19  O    3.050568   3.892329   3.190937   3.486518   4.587841
    20  C    4.784965   5.341292   5.193144   4.682543   6.301556
    21  H    6.101212   6.731874   6.628967   5.108436   7.088547
    22  C    4.177081   4.953449   4.391981   4.223333   5.638425
    23  H    4.504974   4.750456   4.835759   5.228462   6.377644
    24  O    5.184465   6.050413   5.278688   5.062000   6.464332
    25  H    5.700152   6.243834   6.005538   5.761193   7.321972
    26  H    6.016999   6.838068   6.165773   5.757456   7.300717
    27  Cu   2.058287   2.437110   2.631162   2.938123   3.851639
    28  Cl   3.095262   2.631247   3.712641   4.158502   4.595613
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957965   0.000000
    13  O    2.181735   3.000025   0.000000
    14  H    4.255868   5.188664   2.557935   0.000000
    15  C    5.273799   6.186817   3.469323   1.086061   0.000000
    16  N    5.516112   6.303180   3.335477   2.665930   2.459338
    17  H    5.981376   6.921715   4.168284   1.768710   1.085194
    18  H    5.538575   6.373780   3.404225   2.561734   2.480861
    19  O    4.620379   5.203263   2.924149   3.272511   3.339011
    20  C    5.655602   6.480942   3.611982   2.162168   1.530171
    21  H    5.646288   6.534423   4.098839   1.762449   1.085270
    22  C    5.228513   5.928231   3.430286   2.782183   2.504314
    23  H    6.401852   7.142122   4.231216   3.641418   3.284541
    24  O    5.906681   6.558629   4.399052   3.519356   3.104008
    25  H    6.735120   7.555994   4.700695   3.057867   2.157601
    26  H    6.538132   7.251077   4.983765   3.602975   2.952581
    27  Cu   4.219991   4.820936   2.264645   3.352534   3.708061
    28  Cl   5.266986   5.789298   3.604152   4.691706   5.072299
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749778   0.000000
    18  H    1.010754   2.433253   0.000000
    19  O    2.615262   4.268093   3.467816   0.000000
    20  C    1.464867   2.148715   2.070165   2.388737   0.000000
    21  H    3.410615   1.751461   3.547605   3.736236   2.181617
    22  C    2.394264   3.440318   3.229189   1.216000   1.518964
    23  H    1.010735   3.434808   1.614500   3.107221   2.074364
    24  O    3.609552   4.054641   4.404050   2.175109   2.440015
    25  H    2.116369   2.456149   2.675766   3.141354   1.089314
    26  H    3.852824   3.766870   4.550261   2.999320   2.483673
    27  Cu   2.037413   4.305906   2.515278   2.069555   2.925532
    28  Cl   3.069003   5.262495   2.942484   4.245981   4.448879
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.747756   0.000000
    23  H    4.166664   2.916424   0.000000
    24  O    2.866815   1.304409   4.044610   0.000000
    25  H    2.534844   2.130931   2.276321   2.654028   0.000000
    26  H    2.501011   1.908986   4.248666   0.958916   2.391482
    27  Cu   4.544603   2.801963   2.526701   4.057771   3.815925
    28  Cl   6.093731   4.828809   3.173821   6.127471   5.170983
                   26         27         28
    26  H    0.000000
    27  Cu   4.696653   0.000000
    28  Cl   6.642513   2.205826   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.456592    1.943918    1.142839
      2          6           0       -2.539196    0.649027    0.333185
      3          1           0       -1.422108    2.199337    1.349380
      4          1           0       -2.985278    1.822631    2.083437
      5          1           0       -2.917010    2.771853    0.613740
      6          7           0       -1.853382   -0.446975    1.034119
      7          1           0       -2.285515   -1.339945    0.829991
      8          1           0       -1.921185   -0.312780    2.033081
      9          6           0       -1.880748    0.855678   -1.024418
     10          1           0       -3.584585    0.388308    0.174175
     11          8           0       -2.549959    1.535424   -1.927694
     12          1           0       -3.443583    1.759553   -1.665206
     13          8           0       -0.765610    0.466585   -1.269176
     14          1           0        1.639927    0.802853   -2.071268
     15          6           0        2.662789    0.766028   -1.708055
     16          7           0        2.000745   -1.055827   -0.194487
     17          1           0        3.244390    0.112909   -2.350568
     18          1           0        1.980939   -1.536110   -1.083622
     19          8           0        0.876262    0.912952    1.108987
     20          6           0        2.698897    0.229418   -0.275516
     21          1           0        3.089850    1.761222   -1.778906
     22          6           0        1.976554    1.178809    0.664766
     23          1           0        2.437064   -1.693529    0.457085
     24          8           0        2.532974    2.316250    0.977988
     25          1           0        3.732066    0.135185    0.056577
     26          1           0        3.408572    2.439851    0.607082
     27         29           0        0.058499   -0.844283    0.383424
     28         17           0       -0.424771   -2.934969   -0.127608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5826840      0.4558255      0.3397746
 Leave Link  202 at Sat Jul 24 05:59:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1601.7798181697 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 05:59:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.72D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.40D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 05:59:57 2021, MaxMem=  4294967296 cpu:        12.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 05:59:57 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999922   -0.012184    0.002587    0.001297 Ang=  -1.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05303288208    
 Leave Link  401 at Sat Jul 24 06:00:04 2021, MaxMem=  4294967296 cpu:        98.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48617167846    
 DIIS: error= 5.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48617167846     IErMin= 1 ErrMin= 5.44D-03
 ErrMax= 5.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.66D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.31D-03 MaxDP=4.37D-01              OVMax= 1.36D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.28D-03    CP:  9.74D-01
 E= -2747.48973988005     Delta-E=       -0.003568201591 Rises=F Damp=F
 DIIS: error= 2.16D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48973988005     IErMin= 2 ErrMin= 2.16D-04
 ErrMax= 2.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 3.66D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03
 Coeff-Com: -0.234D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.233D-01 0.102D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.81D-04 MaxDP=1.35D-01 DE=-3.57D-03 OVMax= 4.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.22D-04    CP:  9.68D-01  1.02D+00
 E= -2747.48988206512     Delta-E=       -0.000142185067 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48988206512     IErMin= 2 ErrMin= 2.16D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 2.98D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.141D-01 0.379D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.140D-01 0.378D+00 0.636D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=3.85D-02 DE=-1.42D-04 OVMax= 1.46D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  9.70D-01  1.03D+00  7.76D-01
 E= -2747.48990384188     Delta-E=       -0.000021776763 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48990384188     IErMin= 4 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-05 BMatP= 1.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.179D-02-0.656D-01 0.383D+00 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.178D-02-0.655D-01 0.382D+00 0.685D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.01D-04 MaxDP=3.52D-02 DE=-2.18D-05 OVMax= 1.77D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.14D-05    CP:  9.69D-01  1.02D+00  1.08D+00  7.79D-01
 E= -2747.48991593591     Delta-E=       -0.000012094030 Rises=F Damp=F
 DIIS: error= 6.16D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48991593591     IErMin= 5 ErrMin= 6.16D-05
 ErrMax= 6.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 5.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-03-0.749D-01 0.118D+00 0.352D+00 0.604D+00
 Coeff:      0.608D-03-0.749D-01 0.118D+00 0.352D+00 0.604D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.86D-05 MaxDP=7.80D-03 DE=-1.21D-05 OVMax= 1.18D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.37D-05    CP:  9.69D-01  1.02D+00  1.06D+00  9.56D-01  1.01D+00
 E= -2747.48991989722     Delta-E=       -0.000003961310 Rises=F Damp=F
 DIIS: error= 5.63D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48991989722     IErMin= 6 ErrMin= 5.63D-05
 ErrMax= 5.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 8.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-03 0.864D-02-0.807D-01-0.111D+00 0.110D-02 0.118D+01
 Coeff:      0.399D-03 0.864D-02-0.807D-01-0.111D+00 0.110D-02 0.118D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.22D-05 MaxDP=8.54D-03 DE=-3.96D-06 OVMax= 1.98D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.69D-01  1.02D+00  1.06D+00  1.04D+00  1.25D+00
                    CP:  2.11D+00
 E= -2747.48992429384     Delta-E=       -0.000004396622 Rises=F Damp=F
 DIIS: error= 4.63D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48992429384     IErMin= 7 ErrMin= 4.63D-05
 ErrMax= 4.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-03 0.585D-01-0.108D+00-0.282D+00-0.455D+00 0.303D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.354D-03 0.585D-01-0.108D+00-0.282D+00-0.455D+00 0.303D+00
 Coeff:      0.148D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.16D-02 DE=-4.40D-06 OVMax= 3.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  9.69D-01  1.02D+00  1.02D+00  1.12D+00  1.60D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.48992969493     Delta-E=       -0.000005401088 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48992969493     IErMin= 8 ErrMin= 3.18D-05
 ErrMax= 3.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-03 0.169D-01 0.515D-02-0.494D-01-0.157D+00-0.528D+00
 Coeff-Com:  0.521D+00 0.119D+01
 Coeff:     -0.343D-03 0.169D-01 0.515D-02-0.494D-01-0.157D+00-0.528D+00
 Coeff:      0.521D+00 0.119D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.67D-05 MaxDP=1.03D-02 DE=-5.40D-06 OVMax= 2.72D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.87D-05    CP:  9.68D-01  1.03D+00  9.70D-01  1.13D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00
 E= -2747.48993273570     Delta-E=       -0.000003040768 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48993273570     IErMin= 9 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 8.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-04-0.393D-01 0.992D-01 0.201D+00 0.285D+00-0.664D+00
 Coeff-Com: -0.906D+00 0.835D+00 0.119D+01
 Coeff:      0.635D-04-0.393D-01 0.992D-01 0.201D+00 0.285D+00-0.664D+00
 Coeff:     -0.906D+00 0.835D+00 0.119D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.96D-05 MaxDP=1.18D-02 DE=-3.04D-06 OVMax= 3.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  9.68D-01  1.03D+00  9.16D-01  1.13D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2747.48993449801     Delta-E=       -0.000001762310 Rises=F Damp=F
 DIIS: error= 6.82D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48993449801     IErMin=10 ErrMin= 6.82D-06
 ErrMax= 6.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 4.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-04-0.143D-01 0.257D-01 0.579D-01 0.115D+00-0.640D-01
 Coeff-Com: -0.345D+00-0.531D-01 0.323D+00 0.955D+00
 Coeff:      0.952D-04-0.143D-01 0.257D-01 0.579D-01 0.115D+00-0.640D-01
 Coeff:     -0.345D+00-0.531D-01 0.323D+00 0.955D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=2.61D-03 DE=-1.76D-06 OVMax= 8.03D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.56D-06    CP:  9.68D-01  1.03D+00  9.05D-01  1.12D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00  1.37D+00
 E= -2747.48993464896     Delta-E=       -0.000000150947 Rises=F Damp=F
 DIIS: error= 3.12D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48993464896     IErMin=11 ErrMin= 3.12D-06
 ErrMax= 3.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 6.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.407D-02-0.113D-01-0.288D-01-0.201D-01 0.101D+00
 Coeff-Com:  0.100D+00-0.177D+00-0.146D+00 0.223D+00 0.956D+00
 Coeff:      0.110D-04 0.407D-02-0.113D-01-0.288D-01-0.201D-01 0.101D+00
 Coeff:      0.100D+00-0.177D+00-0.146D+00 0.223D+00 0.956D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=8.90D-06 MaxDP=1.61D-03 DE=-1.51D-07 OVMax= 1.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.68D-01  1.03D+00  9.07D-01  1.11D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.45D+00
                    CP:  1.58D+00
 E= -2747.48993467363     Delta-E=       -0.000000024671 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48993467363     IErMin=12 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.424D-02-0.787D-02-0.215D-01-0.284D-01 0.342D-01
 Coeff-Com:  0.105D+00-0.334D-01-0.103D+00-0.164D+00 0.233D+00 0.982D+00
 Coeff:     -0.189D-04 0.424D-02-0.787D-02-0.215D-01-0.284D-01 0.342D-01
 Coeff:      0.105D+00-0.334D-01-0.103D+00-0.164D+00 0.233D+00 0.982D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=6.64D-04 DE=-2.47D-08 OVMax= 4.93D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.68D-01  1.03D+00  9.08D-01  1.11D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.78D+00  1.29D+00
 E= -2747.48993468541     Delta-E=       -0.000000011782 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48993468541     IErMin=13 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 6.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-05-0.112D-02 0.385D-02 0.864D-02 0.497D-02-0.387D-01
 Coeff-Com: -0.279D-01 0.695D-01 0.517D-01-0.119D+00-0.374D+00 0.165D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.731D-05-0.112D-02 0.385D-02 0.864D-02 0.497D-02-0.387D-01
 Coeff:     -0.279D-01 0.695D-01 0.517D-01-0.119D+00-0.374D+00 0.165D+00
 Coeff:      0.126D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.42D-06 MaxDP=5.39D-04 DE=-1.18D-08 OVMax= 5.40D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.68D-01  1.03D+00  9.07D-01  1.10D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.84D+00  1.24D+00  2.41D+00
 E= -2747.48993469619     Delta-E=       -0.000000010776 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48993469619     IErMin=14 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 3.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04-0.392D-02 0.764D-02 0.212D-01 0.245D-01-0.393D-01
 Coeff-Com: -0.990D-01 0.536D-01 0.102D+00 0.908D-01-0.311D+00-0.775D+00
 Coeff-Com:  0.376D+00 0.155D+01
 Coeff:      0.135D-04-0.392D-02 0.764D-02 0.212D-01 0.245D-01-0.393D-01
 Coeff:     -0.990D-01 0.536D-01 0.102D+00 0.908D-01-0.311D+00-0.775D+00
 Coeff:      0.376D+00 0.155D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.98D-06 MaxDP=8.55D-04 DE=-1.08D-08 OVMax= 8.18D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  9.68D-01  1.03D+00  9.06D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.93D+00  1.08D+00  3.00D+00  2.52D+00
 E= -2747.48993470700     Delta-E=       -0.000000010812 Rises=F Damp=F
 DIIS: error= 9.29D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48993470700     IErMin=15 ErrMin= 9.29D-07
 ErrMax= 9.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-05-0.467D-03-0.452D-03 0.215D-02 0.205D-02 0.141D-01
 Coeff-Com: -0.141D-01-0.220D-01-0.440D-02 0.886D-01 0.142D+00-0.318D+00
 Coeff-Com: -0.653D+00 0.474D+00 0.129D+01
 Coeff:      0.789D-05-0.467D-03-0.452D-03 0.215D-02 0.205D-02 0.141D-01
 Coeff:     -0.141D-01-0.220D-01-0.440D-02 0.886D-01 0.142D+00-0.318D+00
 Coeff:     -0.653D+00 0.474D+00 0.129D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.33D-06 MaxDP=7.43D-04 DE=-1.08D-08 OVMax= 6.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  9.68D-01  1.03D+00  9.04D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.05D+00  8.49D-01  3.00D+00  3.00D+00  2.10D+00
 E= -2747.48993471155     Delta-E=       -0.000000004550 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48993471155     IErMin=16 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.150D-02-0.385D-02-0.772D-02-0.109D-01 0.264D-01
 Coeff-Com:  0.355D-01-0.345D-01-0.489D-01 0.578D-02 0.226D+00 0.170D+00
 Coeff-Com: -0.545D+00-0.402D+00 0.705D+00 0.883D+00
 Coeff:     -0.161D-05 0.150D-02-0.385D-02-0.772D-02-0.109D-01 0.264D-01
 Coeff:      0.355D-01-0.345D-01-0.489D-01 0.578D-02 0.226D+00 0.170D+00
 Coeff:     -0.545D+00-0.402D+00 0.705D+00 0.883D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=4.43D-04 DE=-4.55D-09 OVMax= 3.19D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  9.68D-01  1.03D+00  9.03D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  2.17D+00  6.89D-01  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.92D+00
 E= -2747.48993471262     Delta-E=       -0.000000001069 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48993471262     IErMin=17 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 4.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-05 0.686D-03-0.138D-02-0.318D-02-0.509D-02 0.607D-02
 Coeff-Com:  0.164D-01-0.554D-02-0.168D-01-0.225D-01 0.473D-01 0.143D+00
 Coeff-Com: -0.321D-01-0.259D+00-0.976D-01 0.324D+00 0.905D+00
 Coeff:     -0.274D-05 0.686D-03-0.138D-02-0.318D-02-0.509D-02 0.607D-02
 Coeff:      0.164D-01-0.554D-02-0.168D-01-0.225D-01 0.473D-01 0.143D+00
 Coeff:     -0.321D-01-0.259D+00-0.976D-01 0.324D+00 0.905D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.76D-04 DE=-1.07D-09 OVMax= 1.36D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  9.68D-01  1.03D+00  9.02D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  2.25D+00  6.34D-01  3.00D+00  3.00D+00  2.86D+00
                    CP:  2.33D+00  1.76D+00
 E= -2747.48993471269     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 7.15D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48993471269     IErMin=18 ErrMin= 7.15D-08
 ErrMax= 7.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 8.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-10-0.220D-03 0.564D-03 0.133D-02 0.132D-02-0.448D-02
 Coeff-Com: -0.542D-02 0.707D-02 0.762D-02-0.567D-02-0.402D-01-0.132D-01
 Coeff-Com:  0.109D+00 0.508D-01-0.169D+00-0.145D+00 0.148D+00 0.106D+01
 Coeff:      0.708D-10-0.220D-03 0.564D-03 0.133D-02 0.132D-02-0.448D-02
 Coeff:     -0.542D-02 0.707D-02 0.762D-02-0.567D-02-0.402D-01-0.132D-01
 Coeff:      0.109D+00 0.508D-01-0.169D+00-0.145D+00 0.148D+00 0.106D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.85D-07 MaxDP=8.12D-05 DE=-7.28D-11 OVMax= 5.55D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.45D-08    CP:  9.68D-01  1.03D+00  9.02D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  2.30D+00  6.28D-01  3.00D+00  3.00D+00  2.91D+00
                    CP:  2.49D+00  2.23D+00  1.71D+00
 E= -2747.48993471267     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 5.08D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.48993471269     IErMin=19 ErrMin= 5.08D-08
 ErrMax= 5.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-06-0.166D-03 0.350D-03 0.886D-03 0.109D-02-0.201D-02
 Coeff-Com: -0.412D-02 0.283D-02 0.453D-02 0.184D-02-0.176D-01-0.259D-01
 Coeff-Com:  0.324D-01 0.554D-01-0.283D-01-0.928D-01-0.110D+00 0.289D+00
 Coeff-Com:  0.894D+00
 Coeff:      0.427D-06-0.166D-03 0.350D-03 0.886D-03 0.109D-02-0.201D-02
 Coeff:     -0.412D-02 0.283D-02 0.453D-02 0.184D-02-0.176D-01-0.259D-01
 Coeff:      0.324D-01 0.554D-01-0.283D-01-0.928D-01-0.110D+00 0.289D+00
 Coeff:      0.894D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.38D-05 DE= 1.46D-11 OVMax= 1.48D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  9.68D-01  1.03D+00  9.01D-01  1.09D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  2.32D+00  6.27D-01  3.00D+00  3.00D+00  2.92D+00
                    CP:  2.54D+00  2.37D+00  1.95D+00  1.37D+00
 E= -2747.48993471269     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48993471269     IErMin=20 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.915D-08 0.637D-04-0.157D-03-0.379D-03-0.373D-03 0.125D-02
 Coeff-Com:  0.153D-02-0.190D-02-0.217D-02 0.117D-02 0.110D-01 0.473D-02
 Coeff-Com: -0.297D-01-0.151D-01 0.451D-01 0.418D-01-0.308D-01-0.276D+00
 Coeff-Com: -0.550D-01 0.131D+01
 Coeff:     -0.915D-08 0.637D-04-0.157D-03-0.379D-03-0.373D-03 0.125D-02
 Coeff:      0.153D-02-0.190D-02-0.217D-02 0.117D-02 0.110D-01 0.473D-02
 Coeff:     -0.297D-01-0.151D-01 0.451D-01 0.418D-01-0.308D-01-0.276D+00
 Coeff:     -0.550D-01 0.131D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.53D-08 MaxDP=1.66D-05 DE=-1.82D-11 OVMax= 1.64D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48993471284     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 3.80D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48993471284     IErMin=20 ErrMin= 3.80D-08
 ErrMax= 3.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-04-0.208D-03-0.531D-03-0.619D-03 0.130D-02 0.240D-02
 Coeff-Com: -0.193D-02-0.271D-02-0.568D-03 0.115D-01 0.142D-01-0.234D-01
 Coeff-Com: -0.318D-01 0.249D-01 0.572D-01 0.496D-01-0.215D+00-0.484D+00
 Coeff-Com:  0.280D+00 0.132D+01
 Coeff:      0.954D-04-0.208D-03-0.531D-03-0.619D-03 0.130D-02 0.240D-02
 Coeff:     -0.193D-02-0.271D-02-0.568D-03 0.115D-01 0.142D-01-0.234D-01
 Coeff:     -0.318D-01 0.249D-01 0.572D-01 0.496D-01-0.215D+00-0.484D+00
 Coeff:      0.280D+00 0.132D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=6.38D-06 DE=-1.44D-10 OVMax= 1.99D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00
 E= -2747.48993471280     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.73D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48993471284     IErMin=20 ErrMin= 2.73D-08
 ErrMax= 2.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 9.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-04 0.211D-04-0.354D-04-0.306D-03 0.404D-04 0.517D-03
 Coeff-Com:  0.326D-03-0.127D-02-0.299D-02 0.314D-02 0.123D-01-0.253D-02
 Coeff-Com: -0.232D-01-0.971D-02 0.400D-01 0.128D+00-0.983D-01-0.901D+00
 Coeff-Com:  0.305D+00 0.155D+01
 Coeff:      0.163D-04 0.211D-04-0.354D-04-0.306D-03 0.404D-04 0.517D-03
 Coeff:      0.326D-03-0.127D-02-0.299D-02 0.314D-02 0.123D-01-0.253D-02
 Coeff:     -0.232D-01-0.971D-02 0.400D-01 0.128D+00-0.983D-01-0.901D+00
 Coeff:      0.305D+00 0.155D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.08D-08 MaxDP=5.61D-06 DE= 3.91D-11 OVMax= 2.55D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  1.00D+00  1.78D+00
 E= -2747.48993471286     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48993471286     IErMin=20 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 4.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-05-0.502D-05-0.284D-04-0.192D-04 0.114D-03 0.404D-04
 Coeff-Com: -0.194D-03-0.921D-03-0.781D-03 0.262D-02 0.322D-02-0.384D-02
 Coeff-Com: -0.881D-02-0.541D-02 0.484D-01 0.109D+00-0.113D+00-0.386D+00
 Coeff-Com:  0.103D+00 0.125D+01
 Coeff:      0.511D-05-0.502D-05-0.284D-04-0.192D-04 0.114D-03 0.404D-04
 Coeff:     -0.194D-03-0.921D-03-0.781D-03 0.262D-02 0.322D-02-0.384D-02
 Coeff:     -0.881D-02-0.541D-02 0.484D-01 0.109D+00-0.113D+00-0.386D+00
 Coeff:      0.103D+00 0.125D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=5.75D-06 DE=-6.46D-11 OVMax= 1.22D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.20D-09    CP:  1.00D+00  2.10D+00  1.83D+00
 E= -2747.48993471291     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 6.72D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48993471291     IErMin=20 ErrMin= 6.72D-09
 ErrMax= 6.72D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-05 0.560D-04-0.207D-04-0.115D-03-0.716D-04 0.337D-03
 Coeff-Com:  0.981D-03-0.814D-03-0.398D-02 0.850D-03 0.741D-02 0.328D-02
 Coeff-Com: -0.152D-01-0.493D-01 0.353D-01 0.365D+00-0.144D+00-0.623D+00
 Coeff-Com:  0.978D-01 0.133D+01
 Coeff:      0.997D-05 0.560D-04-0.207D-04-0.115D-03-0.716D-04 0.337D-03
 Coeff:      0.981D-03-0.814D-03-0.398D-02 0.850D-03 0.741D-02 0.328D-02
 Coeff:     -0.152D-01-0.493D-01 0.353D-01 0.365D+00-0.144D+00-0.623D+00
 Coeff:      0.978D-01 0.133D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.78D-06 DE=-4.73D-11 OVMax= 6.62D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.52D-09    CP:  1.00D+00  2.35D+00  2.02D+00  1.42D+00
 E= -2747.48993471276     Delta-E=        0.000000000149 Rises=F Damp=F
 DIIS: error= 2.60D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48993471291     IErMin=20 ErrMin= 2.60D-09
 ErrMax= 2.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 5.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.726D-05-0.307D-04-0.182D-04 0.446D-04 0.193D-03
 Coeff-Com: -0.150D-03-0.106D-02-0.303D-03 0.184D-02 0.268D-02 0.907D-03
 Coeff-Com: -0.126D-01-0.231D-01 0.556D-01 0.858D-01-0.810D-01-0.337D+00
 Coeff-Com:  0.787D-01 0.123D+01
 Coeff:      0.233D-04-0.726D-05-0.307D-04-0.182D-04 0.446D-04 0.193D-03
 Coeff:     -0.150D-03-0.106D-02-0.303D-03 0.184D-02 0.268D-02 0.907D-03
 Coeff:     -0.126D-01-0.231D-01 0.556D-01 0.858D-01-0.810D-01-0.337D+00
 Coeff:      0.787D-01 0.123D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.89D-09 MaxDP=1.25D-06 DE= 1.49D-10 OVMax= 2.42D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.43D-09    CP:  1.00D+00  2.47D+00  2.08D+00  1.36D+00  8.37D-01
 E= -2747.48993471284     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 2.00D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48993471291     IErMin=20 ErrMin= 2.00D-09
 ErrMax= 2.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-15 BMatP= 1.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.05D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.05D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.07D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.301D-03 0.370D-03-0.614D-03-0.103D-02 0.271D-03 0.337D-02
 Coeff-Com:  0.224D-02-0.229D-01-0.604D-01 0.767D-01 0.124D+00-0.140D+00
 Coeff-Com: -0.322D+00 0.359D+00 0.981D+00
 Coeff:      0.301D-03 0.370D-03-0.614D-03-0.103D-02 0.271D-03 0.337D-02
 Coeff:      0.224D-02-0.229D-01-0.604D-01 0.767D-01 0.124D+00-0.140D+00
 Coeff:     -0.322D+00 0.359D+00 0.981D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.20D-09 MaxDP=1.21D-06 DE=-7.64D-11 OVMax= 8.55D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.00D+00  2.58D+00  1.96D+00  1.37D+00  9.64D-01
                    CP:  1.47D+00
 E= -2747.48993471290     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.76D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.48993471291     IErMin=16 ErrMin= 1.76D-09
 ErrMax= 1.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 5.48D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.79D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.168D-03 0.231D-04-0.393D-03-0.368D-03 0.654D-03 0.230D-02
 Coeff-Com: -0.247D-02-0.219D-01 0.506D-02 0.415D-01 0.256D-01-0.105D+00
 Coeff-Com: -0.116D+00 0.249D+00 0.922D+00
 Coeff:      0.168D-03 0.231D-04-0.393D-03-0.368D-03 0.654D-03 0.230D-02
 Coeff:     -0.247D-02-0.219D-01 0.506D-02 0.415D-01 0.256D-01-0.105D+00
 Coeff:     -0.116D+00 0.249D+00 0.922D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.79D-09 MaxDP=3.14D-07 DE=-6.18D-11 OVMax= 4.12D-08

 SCF Done:  E(UBHandHLYP) =  -2747.48993471     A.U. after   27 cycles
            NFock= 27  Conv=0.18D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739275409304D+03 PE=-9.711506426641D+03 EE= 2.622961264455D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sat Jul 24 06:03:56 2021, MaxMem=  4294967296 cpu:      3704.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19148105D+03


 **** Warning!!: The largest beta MO coefficient is  0.20437539D+03

 Leave Link  801 at Sat Jul 24 06:03:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 06:03:58 2021, MaxMem=  4294967296 cpu:        24.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 06:03:58 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 06:08:30 2021, MaxMem=  4294967296 cpu:      4312.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 3.14D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-01 2.19D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.54D-03 5.28D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.48D-05 7.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.95D-07 4.52D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.13D-09 5.58D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.88D-11 5.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-13 4.13D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-15 3.47D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-16 1.99D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.02D-15 6.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 06:27:01 2021, MaxMem=  4294967296 cpu:     17740.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 06:27:02 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 06:27:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 06:30:52 2021, MaxMem=  4294967296 cpu:      3672.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.29819159D-01 2.26112672D+00 6.70170016D-01
 Polarizability= 1.34835150D+02 9.47703074D-01 1.27205188D+02
                -5.53610305D+00 2.54670571D+00 1.04163249D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000028366   -0.000042573    0.000027724
      2        6           0.000017944    0.000067724   -0.000062464
      3        1          -0.000029383    0.000015476   -0.000007223
      4        1           0.000002487    0.000004755    0.000004258
      5        1          -0.000014314   -0.000007642   -0.000001513
      6        7          -0.000127343   -0.000070279    0.000089714
      7        1          -0.000020560   -0.000033016   -0.000041236
      8        1           0.000064635   -0.000025992   -0.000005136
      9        6          -0.000149587   -0.000103313   -0.000064905
     10        1           0.000010518    0.000017918    0.000038733
     11        8           0.000055364   -0.000023041   -0.000006362
     12        1           0.000003389    0.000002486   -0.000010523
     13        8           0.000032224    0.000060695    0.000057912
     14        1           0.000290754   -0.000437527    0.000060658
     15        6          -0.000264121   -0.000512802    0.000253814
     16        7           0.001780101    0.000504367    0.000179509
     17        1          -0.000001242   -0.000008487    0.000015197
     18        1           0.000338016    0.000065104    0.000094452
     19        8          -0.000119757    0.000312620   -0.001753703
     20        6           0.000345770   -0.000156532    0.000208045
     21        1           0.000091980    0.000047168   -0.000309621
     22        6          -0.000172385    0.000042574    0.000349741
     23        1           0.000096855    0.000045574   -0.000028363
     24        8          -0.000039657    0.000113058    0.000049826
     25        1          -0.000026267    0.000124056    0.000019651
     26        1           0.000007816   -0.000012347   -0.000005839
     27       29          -0.001535053   -0.001258255    0.002574415
     28       17          -0.000609820    0.001268233   -0.001726759
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002574415 RMS     0.000529737
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 06:30:52 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001970465 RMS     0.000474406
 Search for a local minimum.
 Step number  27 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47441D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.04D-03 DEPred=-9.16D-04 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 5.40D-01 DXNew= 2.1355D+00 1.6215D+00
 Trust test= 1.14D+00 RLast= 5.40D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00068   0.00181   0.00222   0.00245   0.00281
     Eigenvalues ---    0.00326   0.00371   0.00942   0.01211   0.01330
     Eigenvalues ---    0.01607   0.02121   0.02725   0.03013   0.03225
     Eigenvalues ---    0.03250   0.03611   0.04216   0.04256   0.04558
     Eigenvalues ---    0.04575   0.04793   0.04939   0.05291   0.05351
     Eigenvalues ---    0.05527   0.05774   0.05805   0.05971   0.06492
     Eigenvalues ---    0.06965   0.09051   0.09990   0.10713   0.13215
     Eigenvalues ---    0.13787   0.14163   0.16070   0.16391   0.16508
     Eigenvalues ---    0.16601   0.16669   0.17539   0.17731   0.19185
     Eigenvalues ---    0.20404   0.20674   0.21193   0.22572   0.22605
     Eigenvalues ---    0.26574   0.27493   0.29105   0.31377   0.31687
     Eigenvalues ---    0.34757   0.34957   0.34983   0.36146   0.36241
     Eigenvalues ---    0.36364   0.36696   0.36904   0.38517   0.39976
     Eigenvalues ---    0.44147   0.45791   0.47511   0.47560   0.48028
     Eigenvalues ---    0.49515   0.50594   0.52997   0.56226   0.56492
     Eigenvalues ---    0.87436   0.91654   2.76181
 RFO step:  Lambda=-1.31268435D-03 EMin= 6.79830810D-04
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.06184251 RMS(Int)=  0.08430433
 Iteration  2 RMS(Cart)=  0.04152501 RMS(Int)=  0.04422584
 Iteration  3 RMS(Cart)=  0.03524944 RMS(Int)=  0.01201394
 Iteration  4 RMS(Cart)=  0.00742788 RMS(Int)=  0.00943463
 Iteration  5 RMS(Cart)=  0.00025125 RMS(Int)=  0.00943378
 Iteration  6 RMS(Cart)=  0.00000532 RMS(Int)=  0.00943378
 Iteration  7 RMS(Cart)=  0.00000023 RMS(Int)=  0.00943378
 ITry= 1 IFail=0 DXMaxC= 7.68D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89017   0.00002   0.00073  -0.00023   0.00050   2.89068
    R2        2.05107  -0.00003  -0.00020   0.00041   0.00021   2.05129
    R3        2.05185   0.00000  -0.00025   0.00001  -0.00024   2.05161
    R4        2.05051   0.00001   0.00007  -0.00012  -0.00004   2.05047
    R5        2.77916  -0.00015  -0.00478   0.00236  -0.00243   2.77674
    R6        2.87794   0.00002  -0.00170   0.00156  -0.00015   2.87779
    R7        2.05806   0.00001   0.00047  -0.00017   0.00030   2.05836
    R8        1.91395  -0.00003  -0.00062   0.00028  -0.00034   1.91361
    R9        1.90903   0.00000  -0.00028   0.00018  -0.00011   1.90892
   R10        2.48253  -0.00003  -0.00213   0.00087  -0.00126   2.48127
   R11        2.27932   0.00027   0.00341  -0.00111   0.00230   2.28162
   R12        1.81029   0.00000   0.00031  -0.00010   0.00021   1.81050
   R13        4.27956   0.00014  -0.02939  -0.00398  -0.03337   4.24619
   R14        2.05236  -0.00001  -0.00139   0.00160  -0.00135   2.05101
   R15        8.86604   0.00028   0.52482   0.24419   0.77508   9.64112
   R16        2.05072   0.00000   0.00016  -0.00032  -0.00016   2.05056
   R17        2.89160  -0.00017  -0.00798   0.00718   0.00286   2.89446
   R18        2.05086  -0.00001   0.00001   0.00009   0.00010   2.05096
   R19        9.58526   0.00123   0.43200   0.12232   0.54636  10.13162
   R20        1.91005   0.00015  -0.00054   0.00001  -0.00052   1.90953
   R21        2.76820  -0.00046   0.00317  -0.00003   0.00314   2.77134
   R22        1.91001   0.00008   0.00049  -0.00047   0.00003   1.91004
   R23        2.29791   0.00068   0.00138  -0.00198   0.00453   2.30243
   R24        3.91089   0.00009   0.01049  -0.00958  -0.00154   3.90936
   R25        2.87043   0.00072  -0.00412   0.00494   0.00760   2.87803
   R26        2.05850  -0.00002   0.00016  -0.00007   0.00008   2.05859
   R27        2.46498  -0.00011   0.00006   0.00090   0.00096   2.46594
   R28        1.81209   0.00001   0.00005  -0.00021  -0.00016   1.81193
   R29        4.16841   0.00016  -0.00421   0.00091  -0.00499   4.16342
    A1        1.92992   0.00000   0.00049  -0.00039   0.00010   1.93002
    A2        1.91529  -0.00001  -0.00151   0.00047  -0.00104   1.91425
    A3        1.94439   0.00001   0.00229   0.00020   0.00249   1.94688
    A4        1.90236   0.00000  -0.00152   0.00024  -0.00129   1.90107
    A5        1.89405   0.00000   0.00073  -0.00070   0.00003   1.89407
    A6        1.87657   0.00000  -0.00056   0.00019  -0.00036   1.87621
    A7        1.93207   0.00000   0.00240  -0.00141   0.00099   1.93306
    A8        1.91100  -0.00002   0.00377  -0.00028   0.00350   1.91450
    A9        1.90903  -0.00001  -0.00154   0.00133  -0.00021   1.90882
   A10        1.90114   0.00005  -0.00576   0.00394  -0.00183   1.89931
   A11        1.91644   0.00000   0.00446  -0.00262   0.00184   1.91827
   A12        1.89372  -0.00001  -0.00344  -0.00095  -0.00438   1.88933
   A13        1.94124   0.00000   0.00694  -0.00005   0.00686   1.94811
   A14        1.91878   0.00002   0.00642  -0.00201   0.00439   1.92317
   A15        1.86271   0.00000  -0.00214  -0.00020  -0.00239   1.86032
   A16        2.05206  -0.00017   0.00387  -0.00258   0.00128   2.05334
   A17        2.13749   0.00040  -0.00023   0.00179   0.00155   2.13904
   A18        2.09250  -0.00024  -0.00324   0.00070  -0.00255   2.08995
   A19        1.99090  -0.00002  -0.00032   0.00078   0.00046   1.99136
   A20        1.95528   0.00072   0.01017  -0.00232   0.00786   1.96314
   A21        1.90409   0.00019   0.00116  -0.00094  -0.00211   1.90198
   A22        1.92539   0.00034  -0.00470   0.00735   0.00269   1.92808
   A23        1.89408  -0.00007   0.00641  -0.00932   0.01275   1.90684
   A24        1.90772  -0.00069   0.00139   0.00029   0.00434   1.91207
   A25        1.87795   0.00016   0.00203  -0.00341  -0.00652   1.87143
   A26        1.64243   0.00062   0.05355  -0.01094   0.04064   1.68308
   A27        1.95348   0.00007  -0.00595   0.00559  -0.01126   1.94222
   A28        1.00840   0.00007  -0.09160  -0.04709  -0.13999   0.86841
   A29        2.76239  -0.00077  -0.05483   0.01206  -0.06596   2.69643
   A30        1.95799  -0.00030  -0.00672   0.00256  -0.00417   1.95382
   A31        1.85016   0.00003  -0.00221  -0.00112  -0.00334   1.84682
   A32        1.96436  -0.00006   0.00366  -0.00296   0.00070   1.96506
   A33        1.99885  -0.00007   0.01660  -0.00696  -0.02337   1.97548
   A34        1.92647  -0.00075   0.00216   0.00833   0.01449   1.94096
   A35        1.92743   0.00003  -0.00259   0.00483   0.00351   1.93094
   A36        1.91573   0.00043  -0.00197  -0.00372  -0.00943   1.90629
   A37        1.86241   0.00107   0.00995  -0.00060   0.00373   1.86614
   A38        1.93828  -0.00063  -0.00626  -0.00250  -0.00855   1.92973
   A39        1.89272  -0.00014  -0.00109  -0.00642  -0.00377   1.88894
   A40        2.11740   0.00106   0.01427  -0.00686  -0.00744   2.10996
   A41        2.08163  -0.00054  -0.00405   0.00171   0.00522   2.08685
   A42        2.08382  -0.00053  -0.00999   0.00507   0.00235   2.08617
   A43        1.99218   0.00002   0.00151  -0.00039   0.00111   1.99329
   A44        1.47881   0.00077   0.02554   0.00960   0.03095   1.50976
   A45        1.87532   0.00094   0.10158   0.01907   0.11588   1.99120
   A46        2.90679  -0.00188  -0.09492  -0.01677  -0.12618   2.78061
   A47        0.71432   0.00001  -0.07136  -0.02605  -0.13356   0.58076
   A48        0.71859   0.00015  -0.05871  -0.01958  -0.11719   0.60140
    D1        0.98523   0.00001  -0.00548   0.00157  -0.00391   0.98132
    D2       -1.11099  -0.00004  -0.00226  -0.00225  -0.00451  -1.11551
    D3        3.09919   0.00000   0.00059  -0.00172  -0.00113   3.09806
    D4       -1.11391   0.00002  -0.00292   0.00122  -0.00170  -1.11561
    D5        3.07305  -0.00003   0.00030  -0.00260  -0.00230   3.07075
    D6        1.00005   0.00001   0.00315  -0.00207   0.00108   1.00113
    D7        3.09307   0.00002  -0.00269   0.00055  -0.00214   3.09093
    D8        0.99684  -0.00002   0.00053  -0.00327  -0.00274   0.99410
    D9       -1.07616   0.00002   0.00339  -0.00274   0.00064  -1.07552
   D10        2.60233  -0.00003  -0.02111  -0.01090  -0.03200   2.57033
   D11        0.54304  -0.00005  -0.02676  -0.00935  -0.03612   0.50693
   D12       -1.57875  -0.00003  -0.01865  -0.00960  -0.02824  -1.60698
   D13        2.64516  -0.00005  -0.02430  -0.00805  -0.03236   2.61280
   D14        0.49276  -0.00002  -0.02365  -0.00994  -0.03358   0.45918
   D15       -1.56652  -0.00003  -0.02930  -0.00838  -0.03770  -1.60422
   D16       -1.32783   0.00007   0.04023   0.00090   0.04113  -1.28670
   D17        1.76243   0.00005   0.04900  -0.00130   0.04771   1.81013
   D18        2.84032   0.00006   0.03854   0.00036   0.03891   2.87923
   D19       -0.35261   0.00003   0.04731  -0.00185   0.04548  -0.30713
   D20        0.75463   0.00003   0.03852   0.00179   0.04029   0.79493
   D21       -2.43830   0.00001   0.04729  -0.00042   0.04687  -2.39143
   D22       -0.10796   0.00000   0.01049  -0.00115   0.00933  -0.09863
   D23        3.08359   0.00000   0.00186   0.00096   0.00282   3.08641
   D24        0.15182   0.00009  -0.05003   0.00288  -0.04713   0.10469
   D25       -3.04226   0.00007  -0.04084   0.00053  -0.04031  -3.08257
   D26       -1.63012  -0.00032   0.04545   0.00371   0.09333  -1.53679
   D27        1.61349   0.00047   0.01835  -0.01822  -0.04404   1.56944
   D28        0.93571   0.00070  -0.01287   0.01876   0.00520   0.94091
   D29       -1.11950  -0.00018  -0.02486   0.01139  -0.01076  -1.13026
   D30        3.07779  -0.00031  -0.02063   0.01866  -0.00234   3.07544
   D31       -1.15792   0.00069  -0.01227   0.01520   0.00338  -1.15453
   D32        3.07006  -0.00019  -0.02426   0.00783  -0.01258   3.05749
   D33        0.98417  -0.00032  -0.02004   0.01510  -0.00416   0.98000
   D34        3.04658   0.00089  -0.01199   0.01576   0.01565   3.06223
   D35        0.99138   0.00001  -0.02398   0.00839  -0.00031   0.99107
   D36       -1.09452  -0.00011  -0.01976   0.01567   0.00810  -1.08642
   D37        0.28137   0.00197   0.01350  -0.01935  -0.01045   0.27092
   D38       -1.77384   0.00109   0.00151  -0.02672  -0.02641  -1.80024
   D39        2.42345   0.00097   0.00573  -0.01944  -0.01799   2.40546
   D40        2.94558   0.00067   0.10385   0.03833   0.13535   3.08093
   D41        1.02089   0.00190   0.12047   0.02357   0.13614   1.15703
   D42       -0.14999   0.00011   0.32751   0.16745   0.47010   0.32010
   D43        0.43039  -0.00005  -0.00234  -0.07473  -0.07795   0.35244
   D44        2.52519   0.00022   0.00171  -0.06459  -0.06307   2.46213
   D45       -1.69844   0.00035   0.00293  -0.07403  -0.07004  -1.76848
   D46        2.51529  -0.00026  -0.00738  -0.07644  -0.08469   2.43060
   D47       -1.67309   0.00000  -0.00333  -0.06630  -0.06981  -1.74290
   D48        0.38646   0.00013  -0.00210  -0.07574  -0.07678   0.30968
   D49       -0.06481  -0.00061   0.00484   0.02812   0.04316  -0.02166
   D50        3.04854  -0.00082   0.01333   0.02453   0.04910   3.09765
   D51       -1.54239   0.00077   0.02583  -0.00376   0.03582  -1.50657
   D52        1.16843   0.00096   0.44942   0.12965   0.55811   1.72654
   D53        1.84381  -0.00075   0.03788   0.02234   0.06641   1.91022
   D54       -1.26951  -0.00054   0.02927   0.02598   0.06042  -1.20909
   D55       -0.25037  -0.00051   0.03074   0.00994   0.04455  -0.20583
   D56        2.91949  -0.00030   0.02214   0.01359   0.03856   2.95805
   D57       -2.33962  -0.00028   0.03320   0.01667   0.05461  -2.28501
   D58        0.83024  -0.00007   0.02459   0.02032   0.04862   0.87886
   D59        3.11445   0.00009  -0.00585   0.00224  -0.00393   3.11053
   D60       -0.05483  -0.00009   0.00293  -0.00147   0.00178  -0.05305
   D61        0.92367   0.00045   0.03710   0.00164   0.02646   0.95014
   D62        1.24247   0.00033   0.04894   0.01130   0.06939   1.31186
   D63       -1.76692   0.00043  -0.38741  -0.13562  -0.52462  -2.29154
   D64       -1.44812   0.00031  -0.37557  -0.12596  -0.48169  -1.92981
         Item               Value     Threshold  Converged?
 Maximum Force            0.001970     0.000450     NO 
 RMS     Force            0.000474     0.000300     NO 
 Maximum Displacement     0.768213     0.001800     NO 
 RMS     Displacement     0.118265     0.001200     NO 
 Predicted change in Energy=-7.271189D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 06:30:53 2021, MaxMem=  4294967296 cpu:        11.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.815370   -1.107649   -1.165837
      2          6           0       -2.763827    0.205628   -0.383171
      3          1           0       -1.824462   -1.385050   -1.511454
      4          1           0       -3.469428   -0.995714   -2.025109
      5          1           0       -3.208360   -1.917488   -0.559970
      6          7           0       -2.165755    1.273358   -1.196410
      7          1           0       -2.568559    2.176963   -0.980351
      8          1           0       -2.342762    1.105654   -2.176695
      9          6           0       -1.927633    0.020120    0.875984
     10          1           0       -3.772527    0.487831   -0.084294
     11          8           0       -2.456369   -0.665709    1.862966
     12          1           0       -3.370060   -0.915974    1.719965
     13          8           0       -0.798798    0.437217    0.973615
     14          1           0        1.643659   -0.273393    1.426846
     15          6           0        2.595738   -0.185692    0.913200
     16          7           0        1.703227    1.752102   -0.339958
     17          1           0        3.267089    0.418000    1.515119
     18          1           0        1.758625    2.128566    0.596134
     19          8           0        0.425970   -0.099882   -1.667039
     20          6           0        2.406306    0.470498   -0.457779
     21          1           0        3.044273   -1.169623    0.820370
     22          6           0        1.563307   -0.415808   -1.365142
     23          1           0        2.088292    2.463357   -0.946141
     24          8           0        2.057387   -1.540660   -1.804921
     25          1           0        3.379836    0.609766   -0.926336
     26          1           0        2.965996   -1.699924   -1.543342
     27         29           0       -0.184186    1.675463   -0.797811
     28         17           0       -0.630495    3.823131   -0.591992
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529679   0.000000
     3  H    1.085495   2.164644   0.000000
     4  H    1.085666   2.153382   1.766731   0.000000
     5  H    1.085060   2.176348   1.761813   1.750559   0.000000
     6  N    2.468224   1.469386   2.698678   2.744994   3.416662
     7  H    3.299091   2.069038   3.677456   3.459619   4.165405
     8  H    2.478690   2.050384   2.629598   2.389163   3.535880
     9  C    2.495791   1.522861   2.772184   3.438807   2.730669
    10  H    2.152079   1.089239   3.056047   2.461612   2.515972
    11  O    3.081856   2.428762   3.507630   4.031416   2.828968
    12  H    2.944872   2.459408   3.612613   3.747240   2.495452
    13  O    3.321209   2.399134   3.247800   4.263555   3.701690
    14  H    5.225029   4.788691   4.679450   6.211393   5.494777
    15  C    5.869624   5.527988   5.182236   6.787933   6.233530
    16  N    5.410912   4.727369   4.864022   6.094800   6.134980
    17  H    6.819928   6.326180   6.191528   7.740314   7.189710
    18  H    5.873590   5.010919   5.442971   6.630579   6.509844
    19  O    3.431193   3.452023   2.596211   4.013086   4.211609
    20  C    5.500708   5.177451   4.738427   6.255442   6.102245
    21  H    6.187428   6.088830   5.402628   7.110225   6.446709
    22  C    4.437474   4.480462   3.526729   5.108843   5.066769
    23  H    6.070111   5.381202   5.517196   6.634576   6.884436
    24  O    4.933526   5.321184   3.896035   5.557979   5.424020
    25  H    6.433308   6.180854   5.604138   7.120202   7.065802
    26  H    5.823872   6.148821   4.800901   6.491740   6.255959
    27  Cu   3.847634   2.997815   3.544930   4.408431   4.702286
    28  Cl   5.423612   4.204883   5.421818   5.773615   6.292942
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012638   0.000000
     8  H    1.010156   1.621705   0.000000
     9  C    2.433541   2.916975   3.266431   0.000000
    10  H    2.106080   2.259563   2.608463   2.131789   0.000000
    11  O    3.633760   4.022167   4.412425   1.313033   2.618157
    12  H    3.840412   4.183344   4.508467   1.915508   2.321206
    13  O    2.697538   3.158601   3.571427   1.207382   3.156707
    14  H    4.877042   5.435222   5.547868   3.625428   5.674336
    15  C    5.408427   5.986455   5.966893   4.528204   6.481005
    16  N    3.991456   4.340365   4.490159   4.202549   5.625623
    17  H    6.131868   6.586054   6.750762   5.248993   7.219362
    18  H    4.398335   4.605668   5.055325   4.255862   5.809358
    19  O    2.970575   3.823973   3.062507   3.467105   4.525248
    20  C    4.700415   5.285300   5.090358   4.556840   6.190135
    21  H    6.097536   6.778357   6.571106   5.112576   7.073496
    22  C    4.097273   4.893143   4.269759   4.171252   5.561318
    23  H    4.424437   4.665775   4.794983   5.041547   6.244573
    24  O    5.111155   5.991662   5.148059   5.050116   6.408060
    25  H    5.591678   6.151620   5.878557   5.636068   7.202791
    26  H    5.941012   6.780746   6.037824   5.723573   7.233449
    27  Cu   2.060870   2.443371   2.624015   2.929396   3.846527
    28  Cl   3.037053   2.572311   3.581595   4.277898   4.610244
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958078   0.000000
    13  O    2.180580   2.999925   0.000000
    14  H    4.141780   5.063221   2.583792   0.000000
    15  C    5.162970   6.064233   3.451744   1.085347   0.000000
    16  N    5.291589   6.090989   3.116813   2.688453   2.474273
    17  H    5.835528   6.772975   4.101832   1.766731   1.085109
    18  H    5.213349   6.069236   3.089266   2.544152   2.481346
    19  O    4.592273   5.152441   2.959997   3.329414   3.372371
    20  C    5.506581   6.327027   3.510369   2.164906   1.531683
    21  H    5.621210   6.482073   4.168286   1.769961   1.085321
    22  C    5.161484   5.840048   3.431759   2.796772   2.511913
    23  H    6.191613   6.951374   4.015718   3.649462   3.275990
    24  O    5.881575   6.501710   4.448601   3.495920   3.084468
    25  H    6.593051   7.408905   4.593535   3.054791   2.152081
    26  H    6.486492   7.170031   5.007605   3.550434   2.909396
    27  Cu   4.209945   4.817108   2.246988   3.476803   3.757583
    28  Cl   5.432340   5.942177   3.734149   5.101862   5.361421
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.768899   0.000000
    18  H    1.010477   2.458868   0.000000
    19  O    2.611967   4.297241   3.444402   0.000000
    20  C    1.466530   2.153144   2.068675   2.389429   0.000000
    21  H    3.417783   1.747246   3.547003   3.766571   2.175009
    22  C    2.402168   3.448769   3.218477   1.218395   1.522988
    23  H    1.010750   3.410403   1.612259   3.138981   2.076323
    24  O    3.621302   4.040098   4.395173   2.180911   2.445668
    25  H    2.111821   2.451568   2.693139   3.126909   1.089358
    26  H    3.867712   3.732350   4.548894   3.004524   2.490468
    27  Cu   1.943664   4.340755   2.433701   2.068742   2.877188
    28  Cl   3.130326   5.588022   3.160868   4.202603   4.525519
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.745534   0.000000
    23  H    4.151266   2.956478   0.000000
    24  O    2.829092   1.304919   4.095194   0.000000
    25  H    2.515911   2.131696   2.259265   2.673035   0.000000
    26  H    2.423733   1.910038   4.296501   0.958832   2.426237
    27  Cu   4.597387   2.783704   2.409758   4.047513   3.722160
    28  Cl   6.358166   4.835197   3.060426   6.120961   5.149782
                   26         27         28
    26  H    0.000000
    27  Cu   4.676825   0.000000
    28  Cl   6.659125   2.203187   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.68D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.301292    2.005565    1.234559
      2          6           0       -2.457367    0.777766    0.335632
      3          1           0       -1.255045    2.177929    1.466849
      4          1           0       -2.846948    1.852434    2.160562
      5          1           0       -2.701357    2.897583    0.763807
      6          7           0       -1.849044   -0.405258    0.959726
      7          1           0       -2.348372   -1.252593    0.718622
      8          1           0       -1.884924   -0.325823    1.966115
      9          6           0       -1.776862    1.031868   -1.002819
     10          1           0       -3.515610    0.597129    0.151424
     11          8           0       -2.369960    1.848671   -1.842535
     12          1           0       -3.234420    2.145292   -1.555068
     13          8           0       -0.707516    0.550313   -1.289832
     14          1           0        1.706531    1.133837   -2.002472
     15          6           0        2.706186    0.929504   -1.632450
     16          7           0        1.826646   -1.059273   -0.452111
     17          1           0        3.243625    0.345156   -2.372151
     18          1           0        1.730989   -1.342029   -1.417493
     19          8           0        0.884683    0.732234    1.198821
     20          6           0        2.640968    0.152557   -0.314060
     21          1           0        3.241484    1.865889   -1.511782
     22          6           0        1.995947    0.998284    0.775980
     23          1           0        2.226941   -1.852935    0.029015
     24          8           0        2.632126    2.036313    1.245644
     25          1           0        3.651860   -0.099865    0.003872
     26          1           0        3.509718    2.158492    0.879225
     27         29           0        0.025883   -0.900006    0.261830
     28         17           0       -0.616378   -2.980125   -0.076749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5676808      0.4676476      0.3431243
 Leave Link  202 at Sat Jul 24 06:30:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1607.6392004923 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 06:30:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.63D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.19D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 06:30:54 2021, MaxMem=  4294967296 cpu:        21.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 06:30:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999105   -0.031921    0.001950    0.027701 Ang=  -4.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05328579659    
 Leave Link  401 at Sat Jul 24 06:31:00 2021, MaxMem=  4294967296 cpu:        70.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.45453247381    
 DIIS: error= 1.00D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45453247381     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 1.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 2.07D-01
 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.67D-02 MaxDP=1.35D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.34D-02    CP:  1.22D+00
 E= -2744.98245897021     Delta-E=        2.472073503605 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.82D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.45453247381     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 6.82D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D+01 BMatP= 2.07D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D+00 0.127D-01
 Coeff:      0.987D+00 0.127D-01
 Gap=    -0.070 Goal=   None    Shift=    0.000
 Gap=     0.436 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=2.15D+01 DE= 2.47D+00 OVMax= 5.22D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.86D-03    CP:  9.83D-01 -3.15D-03
 E= -2747.48567236061     Delta-E=       -2.503213390406 Rises=F Damp=F
 DIIS: error= 1.74D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.48567236061     IErMin= 3 ErrMin= 1.74D-03
 ErrMax= 1.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-02 BMatP= 2.07D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-01 0.192D-01 0.101D+01
 Coeff:     -0.281D-01 0.192D-01 0.101D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.48D-03 MaxDP=6.59D-01 DE=-2.50D+00 OVMax= 1.45D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.86D-03    CP:  9.48D-01  2.30D-02  9.85D-01
 E= -2747.48792831346     Delta-E=       -0.002255952852 Rises=F Damp=F
 DIIS: error= 3.49D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.48792831346     IErMin= 4 ErrMin= 3.49D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.74D-04 BMatP= 1.17D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-01 0.261D-02 0.176D+00 0.835D+00
 Coeff:     -0.139D-01 0.261D-02 0.176D+00 0.835D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=7.58D-04 MaxDP=1.46D-01 DE=-2.26D-03 OVMax= 4.58D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.85D-04    CP:  9.52D-01  2.04D-02  1.00D+00  9.76D-01
 E= -2747.48811920034     Delta-E=       -0.000190886876 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48811920034     IErMin= 5 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-04 BMatP= 6.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-02-0.731D-03-0.175D-01 0.381D+00 0.641D+00
 Coeff:     -0.350D-02-0.731D-03-0.175D-01 0.381D+00 0.641D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=5.31D-02 DE=-1.91D-04 OVMax= 3.70D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  9.49D-01  2.18D-02  1.00D+00  1.05D+00  1.02D+00
 E= -2747.48821479399     Delta-E=       -0.000095593650 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48821479399     IErMin= 6 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.43D-05 BMatP= 3.00D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-03-0.624D-03-0.978D-02 0.400D-01 0.256D+00 0.715D+00
 Coeff:     -0.898D-03-0.624D-03-0.978D-02 0.400D-01 0.256D+00 0.715D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.82D-02 DE=-9.56D-05 OVMax= 2.96D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.60D-05    CP:  9.48D-01  2.09D-02  1.00D+00  1.04D+00  1.05D+00
                    CP:  1.12D+00
 E= -2747.48825591787     Delta-E=       -0.000041123874 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.48825591787     IErMin= 7 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-05 BMatP= 6.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-03-0.662D-04 0.108D-01-0.131D+00-0.143D+00 0.217D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.334D-03-0.662D-04 0.108D-01-0.131D+00-0.143D+00 0.217D+00
 Coeff:      0.105D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.81D-02 DE=-4.11D-05 OVMax= 4.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  9.48D-01  1.98D-02  1.01D+00  1.01D+00  1.14D+00
                    CP:  1.51D+00  1.97D+00
 E= -2747.48830180622     Delta-E=       -0.000045888355 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.48830180622     IErMin= 8 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-05 BMatP= 2.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-03 0.221D-03-0.927D-03-0.118D-01-0.862D-01-0.269D+00
 Coeff-Com: -0.158D-01 0.138D+01
 Coeff:      0.540D-03 0.221D-03-0.927D-03-0.118D-01-0.862D-01-0.269D+00
 Coeff:     -0.158D-01 0.138D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=3.12D-02 DE=-4.59D-05 OVMax= 5.17D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.72D-05    CP:  9.47D-01  1.95D-02  1.01D+00  9.98D-01  1.25D+00
                    CP:  1.99D+00  2.96D+00  2.55D+00
 E= -2747.48834535286     Delta-E=       -0.000043546640 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.48834535286     IErMin= 9 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.28D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-03 0.179D-03-0.935D-02 0.874D-01 0.655D-01-0.274D+00
 Coeff-Com: -0.828D+00 0.418D+00 0.154D+01
 Coeff:      0.214D-03 0.179D-03-0.935D-02 0.874D-01 0.655D-01-0.274D+00
 Coeff:     -0.828D+00 0.418D+00 0.154D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.62D-04 MaxDP=5.44D-02 DE=-4.35D-05 OVMax= 7.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.76D-04    CP:  9.44D-01  1.92D-02  1.02D+00  9.71D-01  1.41D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2747.48838985643     Delta-E=       -0.000044503567 Rises=F Damp=F
 DIIS: error= 7.27D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.48838985643     IErMin=10 ErrMin= 7.27D-05
 ErrMax= 7.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-06 BMatP= 9.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-03-0.514D-04-0.149D-02 0.332D-01 0.645D-01 0.571D-01
 Coeff-Com: -0.289D+00-0.743D+00 0.595D+00 0.128D+01
 Coeff:     -0.204D-03-0.514D-04-0.149D-02 0.332D-01 0.645D-01 0.571D-01
 Coeff:     -0.289D+00-0.743D+00 0.595D+00 0.128D+01
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.26D-04 MaxDP=4.86D-02 DE=-4.45D-05 OVMax= 5.62D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.52D-05    CP:  9.42D-01  1.90D-02  1.03D+00  9.43D-01  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.48840905261     Delta-E=       -0.000019196182 Rises=F Damp=F
 DIIS: error= 3.65D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.48840905261     IErMin=11 ErrMin= 3.65D-05
 ErrMax= 3.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.42D-07 BMatP= 3.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03-0.445D-04-0.763D-04-0.636D-02 0.102D-01 0.101D+00
 Coeff-Com:  0.126D+00-0.330D+00-0.257D+00 0.358D+00 0.998D+00
 Coeff:     -0.143D-03-0.445D-04-0.763D-04-0.636D-02 0.102D-01 0.101D+00
 Coeff:      0.126D+00-0.330D+00-0.257D+00 0.358D+00 0.998D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.31D-02 DE=-1.92D-05 OVMax= 1.69D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  9.41D-01  1.92D-02  1.03D+00  9.38D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.46D+00
 E= -2747.48841140976     Delta-E=       -0.000002357157 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.48841140976     IErMin=12 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-07 BMatP= 9.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-04 0.923D-05-0.217D-02-0.399D-02-0.347D-02 0.297D-01
 Coeff-Com:  0.945D-01 0.187D-01-0.191D+00-0.144D+00 0.232D+00 0.970D+00
 Coeff:      0.448D-04 0.923D-05-0.217D-02-0.399D-02-0.347D-02 0.297D-01
 Coeff:      0.945D-01 0.187D-01-0.191D+00-0.144D+00 0.232D+00 0.970D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.96D-05 MaxDP=6.01D-03 DE=-2.36D-06 OVMax= 5.70D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.26D-06    CP:  9.41D-01  1.93D-02  1.03D+00  9.42D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.62D+00  1.36D+00
 E= -2747.48841185321     Delta-E=       -0.000000443441 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.48841185321     IErMin=13 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-07 BMatP= 3.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-04 0.115D-04-0.181D-02 0.120D-02 0.164D-03-0.194D-02
 Coeff-Com:  0.804D-02 0.365D-01-0.986D-02-0.838D-01-0.116D+00 0.311D+00
 Coeff-Com:  0.856D+00
 Coeff:      0.724D-04 0.115D-04-0.181D-02 0.120D-02 0.164D-03-0.194D-02
 Coeff:      0.804D-02 0.365D-01-0.986D-02-0.838D-01-0.116D+00 0.311D+00
 Coeff:      0.856D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=2.97D-03 DE=-4.43D-07 OVMax= 1.84D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.48D-06    CP:  9.41D-01  1.94D-02  1.03D+00  9.45D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.66D+00  1.53D+00  1.48D+00
 E= -2747.48841199850     Delta-E=       -0.000000145295 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.48841199850     IErMin=14 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-08 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-05 0.976D-06 0.847D-03 0.739D-03 0.145D-03-0.104D-01
 Coeff-Com: -0.324D-01-0.147D-01 0.748D-01 0.655D-01-0.990D-01-0.393D+00
 Coeff-Com:  0.124D+00 0.128D+01
 Coeff:     -0.242D-05 0.976D-06 0.847D-03 0.739D-03 0.145D-03-0.104D-01
 Coeff:     -0.324D-01-0.147D-01 0.748D-01 0.655D-01-0.990D-01-0.393D+00
 Coeff:      0.124D+00 0.128D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.12D-03 DE=-1.45D-07 OVMax= 2.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  9.40D-01  1.93D-02  1.03D+00  9.47D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.68D+00  1.70D+00  1.88D+00  1.84D+00
 E= -2747.48841213834     Delta-E=       -0.000000139835 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.48841213834     IErMin=15 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-08 BMatP= 5.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-04-0.536D-05 0.176D-02-0.908D-03-0.174D-02-0.789D-02
 Coeff-Com: -0.193D-01-0.677D-02 0.379D-01 0.546D-01 0.344D-02-0.347D+00
 Coeff-Com: -0.406D+00 0.660D+00 0.103D+01
 Coeff:     -0.458D-04-0.536D-05 0.176D-02-0.908D-03-0.174D-02-0.789D-02
 Coeff:     -0.193D-01-0.677D-02 0.379D-01 0.546D-01 0.344D-02-0.347D+00
 Coeff:     -0.406D+00 0.660D+00 0.103D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.49D-06 MaxDP=9.96D-04 DE=-1.40D-07 OVMax= 2.46D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  9.40D-01  1.93D-02  1.03D+00  9.47D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.71D+00  1.83D+00  2.13D+00  2.42D+00  1.51D+00
 E= -2747.48841224378     Delta-E=       -0.000000105445 Rises=F Damp=F
 DIIS: error= 7.87D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.48841224378     IErMin=16 ErrMin= 7.87D-06
 ErrMax= 7.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-08 BMatP= 3.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04-0.537D-05-0.578D-04-0.460D-03-0.608D-03 0.376D-03
 Coeff-Com:  0.146D-01 0.360D-01-0.462D-01-0.670D-01 0.554D-01 0.257D+00
 Coeff-Com: -0.151D+00-0.941D+00 0.205D+00 0.164D+01
 Coeff:     -0.190D-04-0.537D-05-0.578D-04-0.460D-03-0.608D-03 0.376D-03
 Coeff:      0.146D-01 0.360D-01-0.462D-01-0.670D-01 0.554D-01 0.257D+00
 Coeff:     -0.151D+00-0.941D+00 0.205D+00 0.164D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=1.98D-03 DE=-1.05D-07 OVMax= 3.64D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.40D-01  1.93D-02  1.03D+00  9.46D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.76D+00  1.91D+00  2.26D+00  2.50D+00  1.96D+00
                    CP:  3.00D+00
 E= -2747.48841233319     Delta-E=       -0.000000089407 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.48841233319     IErMin=17 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-09 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.979D-05 0.324D-06-0.832D-03 0.551D-03 0.133D-02 0.252D-02
 Coeff-Com:  0.107D-01 0.178D-01-0.309D-01-0.486D-01 0.164D-01 0.241D+00
 Coeff-Com:  0.172D+00-0.663D+00-0.455D+00 0.581D+00 0.115D+01
 Coeff:      0.979D-05 0.324D-06-0.832D-03 0.551D-03 0.133D-02 0.252D-02
 Coeff:      0.107D-01 0.178D-01-0.309D-01-0.486D-01 0.164D-01 0.241D+00
 Coeff:      0.172D+00-0.663D+00-0.455D+00 0.581D+00 0.115D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.49D-03 DE=-8.94D-08 OVMax= 2.30D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  9.40D-01  1.93D-02  1.03D+00  9.45D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.81D+00  1.94D+00  2.15D+00  2.27D+00  2.28D+00
                    CP:  3.00D+00  1.82D+00
 E= -2747.48841235668     Delta-E=       -0.000000023496 Rises=F Damp=F
 DIIS: error= 8.60D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.48841235668     IErMin=18 ErrMin= 8.60D-07
 ErrMax= 8.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.29D-10 BMatP= 5.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-05 0.998D-06-0.176D-03-0.251D-04 0.267D-03 0.111D-02
 Coeff-Com:  0.145D-02-0.284D-02-0.246D-02 0.381D-03 0.223D-02 0.178D-01
 Coeff-Com:  0.679D-01-0.118D-02-0.148D+00-0.165D+00 0.257D+00 0.971D+00
 Coeff:      0.613D-05 0.998D-06-0.176D-03-0.251D-04 0.267D-03 0.111D-02
 Coeff:      0.145D-02-0.284D-02-0.246D-02 0.381D-03 0.223D-02 0.178D-01
 Coeff:      0.679D-01-0.118D-02-0.148D+00-0.165D+00 0.257D+00 0.971D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=5.03D-04 DE=-2.35D-08 OVMax= 5.46D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  9.40D-01  1.94D-02  1.03D+00  9.44D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.82D+00  1.93D+00  2.06D+00  2.03D+00  2.29D+00
                    CP:  3.00D+00  2.15D+00  1.36D+00
 E= -2747.48841235864     Delta-E=       -0.000000001953 Rises=F Damp=F
 DIIS: error= 4.76D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.48841235864     IErMin=19 ErrMin= 4.76D-07
 ErrMax= 4.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-10 BMatP= 9.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-06 0.650D-07 0.150D-03-0.157D-03-0.274D-03-0.413D-03
 Coeff-Com: -0.196D-02-0.332D-02 0.585D-02 0.878D-02-0.321D-02-0.452D-01
 Coeff-Com: -0.257D-01 0.141D+00 0.720D-01-0.156D+00-0.206D+00 0.171D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.738D-06 0.650D-07 0.150D-03-0.157D-03-0.274D-03-0.413D-03
 Coeff:     -0.196D-02-0.332D-02 0.585D-02 0.878D-02-0.321D-02-0.452D-01
 Coeff:     -0.257D-01 0.141D+00 0.720D-01-0.156D+00-0.206D+00 0.171D+00
 Coeff:      0.104D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.63D-04 DE=-1.95D-09 OVMax= 1.94D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  9.40D-01  1.94D-02  1.03D+00  9.44D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.83D+00  1.92D+00  2.03D+00  1.91D+00  2.25D+00
                    CP:  3.00D+00  2.29D+00  1.49D+00  1.39D+00
 E= -2747.48841235903     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 3.87D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235903     IErMin=20 ErrMin= 3.87D-07
 ErrMax= 3.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.83D-11 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-06-0.812D-07 0.290D-04 0.226D-04-0.847D-04-0.345D-03
 Coeff-Com: -0.216D-03 0.154D-02 0.243D-03-0.165D-02-0.166D-02 0.582D-03
 Coeff-Com: -0.865D-02-0.681D-02 0.228D-01 0.349D-01-0.352D-01-0.193D+00
 Coeff-Com: -0.347D-01 0.122D+01
 Coeff:     -0.850D-06-0.812D-07 0.290D-04 0.226D-04-0.847D-04-0.345D-03
 Coeff:     -0.216D-03 0.154D-02 0.243D-03-0.165D-02-0.166D-02 0.582D-03
 Coeff:     -0.865D-02-0.681D-02 0.228D-01 0.349D-01-0.352D-01-0.193D+00
 Coeff:     -0.347D-01 0.122D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.36D-07 MaxDP=3.51D-05 DE=-3.97D-10 OVMax= 1.25D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.48841235944     Delta-E=       -0.000000000411 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235944     IErMin=20 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-11 BMatP= 8.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-06-0.675D-04 0.792D-04 0.159D-03 0.298D-03 0.861D-03
 Coeff-Com:  0.574D-03-0.235D-02-0.258D-02 0.166D-02 0.170D-01 0.108D-01
 Coeff-Com: -0.575D-01-0.301D-01 0.624D-01 0.911D-01-0.540D-01-0.471D+00
 Coeff-Com: -0.164D+00 0.160D+01
 Coeff:      0.229D-06-0.675D-04 0.792D-04 0.159D-03 0.298D-03 0.861D-03
 Coeff:      0.574D-03-0.235D-02-0.258D-02 0.166D-02 0.170D-01 0.108D-01
 Coeff:     -0.575D-01-0.301D-01 0.624D-01 0.911D-01-0.540D-01-0.471D+00
 Coeff:     -0.164D+00 0.160D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=5.19D-05 DE=-4.11D-10 OVMax= 1.51D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.00D+00
 E= -2747.48841235965     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235965     IErMin=20 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-11 BMatP= 5.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-04 0.154D-04 0.117D-03 0.360D-03 0.454D-03-0.912D-03
 Coeff-Com: -0.104D-02 0.345D-03 0.203D-02 0.515D-02 0.597D-02-0.157D-01
 Coeff-Com: -0.191D-01 0.545D-02 0.423D-01 0.702D-01-0.128D+00-0.665D+00
 Coeff-Com:  0.468D+00 0.123D+01
 Coeff:     -0.375D-04 0.154D-04 0.117D-03 0.360D-03 0.454D-03-0.912D-03
 Coeff:     -0.104D-02 0.345D-03 0.203D-02 0.515D-02 0.597D-02-0.157D-01
 Coeff:     -0.191D-01 0.545D-02 0.423D-01 0.702D-01-0.128D+00-0.665D+00
 Coeff:      0.468D+00 0.123D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=4.47D-05 DE=-2.05D-10 OVMax= 1.35D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.26D-08    CP:  1.00D+00  2.04D+00
 E= -2747.48841235982     Delta-E=       -0.000000000171 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235982     IErMin=20 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-11 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04-0.113D-04 0.330D-05-0.837D-04-0.622D-04 0.210D-03
 Coeff-Com:  0.158D-03-0.162D-03-0.143D-02 0.111D-03 0.116D-01 0.344D-04
 Coeff-Com: -0.189D-01-0.146D-01 0.446D-01 0.150D+00-0.108D+00-0.622D+00
 Coeff-Com:  0.284D+00 0.127D+01
 Coeff:     -0.123D-04-0.113D-04 0.330D-05-0.837D-04-0.622D-04 0.210D-03
 Coeff:      0.158D-03-0.162D-03-0.143D-02 0.111D-03 0.116D-01 0.344D-04
 Coeff:     -0.189D-01-0.146D-01 0.446D-01 0.150D+00-0.108D+00-0.622D+00
 Coeff:      0.284D+00 0.127D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=3.94D-05 DE=-1.71D-10 OVMax= 1.12D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.53D-08    CP:  1.00D+00  2.95D+00  2.05D+00
 E= -2747.48841235984     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 9.18D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235984     IErMin=20 ErrMin= 9.18D-08
 ErrMax= 9.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-04-0.119D-03-0.204D-05 0.809D-03-0.938D-04-0.113D-02
 Coeff-Com: -0.795D-03 0.202D-02 0.709D-03-0.198D-02 0.918D-03 0.371D-02
 Coeff-Com: -0.609D-02-0.279D-01 0.422D-01 0.281D+00-0.258D+00-0.556D+00
 Coeff-Com:  0.216D+00 0.131D+01
 Coeff:     -0.366D-04-0.119D-03-0.204D-05 0.809D-03-0.938D-04-0.113D-02
 Coeff:     -0.795D-03 0.202D-02 0.709D-03-0.198D-02 0.918D-03 0.371D-02
 Coeff:     -0.609D-02-0.279D-01 0.422D-01 0.281D+00-0.258D+00-0.556D+00
 Coeff:      0.216D+00 0.131D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.32D-05 DE=-2.09D-11 OVMax= 7.73D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  3.00D+00  2.64D+00  1.63D+00
 E= -2747.48841235987     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 4.55D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235987     IErMin=20 ErrMin= 4.55D-08
 ErrMax= 4.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-12 BMatP= 6.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.745D-04 0.188D-03-0.190D-03-0.319D-03 0.169D-04
 Coeff-Com:  0.120D-02 0.182D-03-0.788D-02 0.442D-03 0.125D-01 0.735D-02
 Coeff-Com: -0.322D-01-0.816D-01 0.126D+00 0.312D+00-0.290D+00-0.700D+00
 Coeff-Com:  0.284D+00 0.137D+01
 Coeff:     -0.143D-04 0.745D-04 0.188D-03-0.190D-03-0.319D-03 0.169D-04
 Coeff:      0.120D-02 0.182D-03-0.788D-02 0.442D-03 0.125D-01 0.735D-02
 Coeff:     -0.322D-01-0.816D-01 0.126D+00 0.312D+00-0.290D+00-0.700D+00
 Coeff:      0.284D+00 0.137D+01
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.65D-05 DE=-2.55D-11 OVMax= 5.61D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  3.00D+00  2.76D+00  1.75D+00  1.61D+00
 E= -2747.48841235986     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.48841235987     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-13 BMatP= 2.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-04-0.127D-04-0.652D-04 0.801D-05 0.173D-03 0.251D-03
 Coeff-Com: -0.143D-03-0.244D-02 0.510D-03 0.345D-02 0.205D-02-0.746D-02
 Coeff-Com: -0.269D-01 0.199D-02 0.109D+00 0.122D-01-0.195D+00-0.166D+00
 Coeff-Com:  0.303D+00 0.965D+00
 Coeff:      0.282D-04-0.127D-04-0.652D-04 0.801D-05 0.173D-03 0.251D-03
 Coeff:     -0.143D-03-0.244D-02 0.510D-03 0.345D-02 0.205D-02-0.746D-02
 Coeff:     -0.269D-01 0.199D-02 0.109D+00 0.122D-01-0.195D+00-0.166D+00
 Coeff:      0.303D+00 0.965D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=4.85D-06 DE= 1.82D-12 OVMax= 1.29D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00  3.00D+00  2.67D+00  1.64D+00  1.64D+00
                    CP:  1.40D+00
 E= -2747.48841235986     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 3.26D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.48841235987     IErMin=20 ErrMin= 3.26D-09
 ErrMax= 3.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.68D-14 BMatP= 3.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-04 0.132D-04 0.632D-04 0.623D-04-0.123D-03 0.747D-04
 Coeff-Com:  0.584D-03-0.114D-03-0.153D-02-0.128D-03 0.528D-02 0.624D-02
 Coeff-Com: -0.341D-01-0.212D-01 0.770D-01 0.808D-01-0.142D+00-0.196D+00
 Coeff-Com:  0.386D+00 0.839D+00
 Coeff:     -0.440D-04 0.132D-04 0.632D-04 0.623D-04-0.123D-03 0.747D-04
 Coeff:      0.584D-03-0.114D-03-0.153D-02-0.128D-03 0.528D-02 0.624D-02
 Coeff:     -0.341D-01-0.212D-01 0.770D-01 0.808D-01-0.142D+00-0.196D+00
 Coeff:      0.386D+00 0.839D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=2.39D-06 DE= 9.09D-12 OVMax= 3.80D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.81D-09    CP:  1.00D+00  3.00D+00  2.60D+00  1.63D+00  1.64D+00
                    CP:  1.54D+00  1.46D+00
 E= -2747.48841235990     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.37D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.48841235990     IErMin=20 ErrMin= 1.37D-09
 ErrMax= 1.37D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-14 BMatP= 9.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-05-0.756D-05-0.133D-04 0.433D-05 0.156D-03 0.391D-03
 Coeff-Com: -0.250D-03-0.925D-03-0.172D-03 0.254D-02 0.551D-02-0.985D-02
 Coeff-Com: -0.200D-01 0.175D-01 0.481D-01-0.949D-02-0.882D-01-0.652D-01
 Coeff-Com:  0.193D+00 0.927D+00
 Coeff:      0.354D-05-0.756D-05-0.133D-04 0.433D-05 0.156D-03 0.391D-03
 Coeff:     -0.250D-03-0.925D-03-0.172D-03 0.254D-02 0.551D-02-0.985D-02
 Coeff:     -0.200D-01 0.175D-01 0.481D-01-0.949D-02-0.882D-01-0.652D-01
 Coeff:      0.193D+00 0.927D+00
 Gap=     0.305 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.18D-09 MaxDP=9.30D-07 DE=-4.27D-11 OVMax= 4.99D-08

 SCF Done:  E(UBHandHLYP) =  -2747.48841236     A.U. after   28 cycles
            NFock= 28  Conv=0.62D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739344927539D+03 PE=-9.723173430154D+03 EE= 2.628700889763D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sat Jul 24 06:35:08 2021, MaxMem=  4294967296 cpu:      3959.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15478010D+03


 **** Warning!!: The largest beta MO coefficient is  0.15780858D+03

 Leave Link  801 at Sat Jul 24 06:35:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 06:35:11 2021, MaxMem=  4294967296 cpu:        43.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 06:35:11 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 06:39:45 2021, MaxMem=  4294967296 cpu:      4342.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.01D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 4.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-01 2.01D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.21D-03 6.02D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.79D-05 9.71D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.64D-07 4.70D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.72D-09 6.20D-06.
     37 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-11 6.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-13 4.50D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.32D-15 4.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      121.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 06:58:15 2021, MaxMem=  4294967296 cpu:     17749.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 06:58:16 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 06:58:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 07:02:03 2021, MaxMem=  4294967296 cpu:      3616.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.03047706D+00 2.43555312D+00 3.86449489D-01
 Polarizability= 1.33442665D+02 1.71419801D+00 1.27667956D+02
                -5.66273066D+00 2.20912914D+00 1.04139531D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030782   -0.000309620    0.000125945
      2        6           0.000231955    0.000250540   -0.000455377
      3        1          -0.000270589    0.000115489   -0.000012116
      4        1           0.000002370    0.000036298    0.000023473
      5        1          -0.000109360   -0.000044065    0.000014370
      6        7          -0.001412459   -0.000442692    0.000389334
      7        1          -0.000039161   -0.000269461   -0.000098936
      8        1           0.000198125   -0.000074771    0.000023056
      9        6          -0.000947258   -0.000088366   -0.000229340
     10        1          -0.000042850   -0.000126041    0.000102829
     11        8           0.000129573    0.000039232    0.000214487
     12        1          -0.000001080    0.000034255   -0.000069105
     13        8          -0.000063228   -0.000640251    0.000630136
     14        1           0.000022897   -0.001152869    0.000003198
     15        6           0.000129179    0.000842885   -0.001094292
     16        7           0.015028047    0.005778089    0.002888620
     17        1          -0.000054998    0.000534745   -0.000211150
     18        1           0.001521658   -0.000010242    0.000974093
     19        8           0.006929913   -0.003704433   -0.000698718
     20        6           0.001341366   -0.003251253   -0.000210604
     21        1          -0.000788235   -0.000312554    0.000572517
     22        6          -0.003416009    0.002643193   -0.000111578
     23        1           0.002555482    0.000339899    0.000305958
     24        8          -0.000747908    0.001198498    0.000481918
     25        1          -0.000480206    0.000398062   -0.000300249
     26        1           0.000045565   -0.000104383    0.000011573
     27       29          -0.023124983   -0.004461992   -0.003367300
     28       17           0.003331411    0.002781809    0.000097258
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023124983 RMS     0.003394650
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 07:02:03 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.016863772 RMS     0.003259993
 Search for a local minimum.
 Step number  28 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32600D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.52D-03 DEPred=-7.27D-04 R=-2.09D+00
 Trust test=-2.09D+00 RLast= 1.47D+00 DXMaxT set to 8.11D-01
 ITU= -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.56136.
 Iteration  1 RMS(Cart)=  0.05444590 RMS(Int)=  0.02715375
 Iteration  2 RMS(Cart)=  0.02109835 RMS(Int)=  0.00339603
 Iteration  3 RMS(Cart)=  0.00276710 RMS(Int)=  0.00183045
 Iteration  4 RMS(Cart)=  0.00001300 RMS(Int)=  0.00183042
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00183042
 ITry= 1 IFail=0 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 8.11D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89068   0.00011  -0.00028   0.00000  -0.00028   2.89039
    R2        2.05129  -0.00027  -0.00012   0.00000  -0.00012   2.05117
    R3        2.05161  -0.00002   0.00013   0.00000   0.00013   2.05175
    R4        2.05047   0.00008   0.00003   0.00000   0.00003   2.05049
    R5        2.77674  -0.00125   0.00136   0.00000   0.00136   2.77810
    R6        2.87779   0.00058   0.00008   0.00000   0.00008   2.87787
    R7        2.05836   0.00004  -0.00017   0.00000  -0.00017   2.05819
    R8        1.91361  -0.00025   0.00019   0.00000   0.00019   1.91380
    R9        1.90892  -0.00004   0.00006   0.00000   0.00006   1.90898
   R10        2.48127   0.00002   0.00071   0.00000   0.00071   2.48198
   R11        2.28162   0.00239  -0.00129   0.00000  -0.00129   2.28033
   R12        1.81050   0.00000  -0.00012   0.00000  -0.00012   1.81039
   R13        4.24619   0.00198   0.01873   0.00000   0.01873   4.26492
   R14        2.05101   0.00162   0.00076   0.00000   0.00110   2.05211
   R15        9.64112  -0.00078  -0.43510   0.00000  -0.43625   9.20487
   R16        2.05056   0.00015   0.00009   0.00000   0.00009   2.05065
   R17        2.89446  -0.00269  -0.00160   0.00000  -0.00270   2.89176
   R18        2.05096  -0.00009  -0.00005   0.00000  -0.00005   2.05091
   R19       10.13162   0.00647  -0.30671   0.00000  -0.30506   9.82656
   R20        1.90953   0.00098   0.00029   0.00000   0.00029   1.90982
   R21        2.77134  -0.00349  -0.00176   0.00000  -0.00176   2.76958
   R22        1.91004   0.00103  -0.00002   0.00000  -0.00002   1.91003
   R23        2.30243   0.00329  -0.00254   0.00000  -0.00351   2.29892
   R24        3.90936   0.00078   0.00086   0.00000   0.00124   3.91060
   R25        2.87803   0.00725  -0.00427   0.00000  -0.00548   2.87255
   R26        2.05859  -0.00025  -0.00005   0.00000  -0.00005   2.05854
   R27        2.46594  -0.00137  -0.00054   0.00000  -0.00054   2.46540
   R28        1.81193   0.00006   0.00009   0.00000   0.00009   1.81202
   R29        4.16342   0.00084   0.00280   0.00000   0.00306   4.16648
    A1        1.93002   0.00004  -0.00005   0.00000  -0.00005   1.92997
    A2        1.91425  -0.00009   0.00059   0.00000   0.00059   1.91484
    A3        1.94688   0.00003  -0.00140   0.00000  -0.00140   1.94548
    A4        1.90107  -0.00001   0.00072   0.00000   0.00072   1.90179
    A5        1.89407   0.00004  -0.00001   0.00000  -0.00001   1.89406
    A6        1.87621   0.00000   0.00020   0.00000   0.00020   1.87641
    A7        1.93306  -0.00003  -0.00055   0.00000  -0.00055   1.93250
    A8        1.91450  -0.00041  -0.00196   0.00000  -0.00196   1.91253
    A9        1.90882   0.00000   0.00012   0.00000   0.00012   1.90894
   A10        1.89931   0.00088   0.00103   0.00000   0.00103   1.90034
   A11        1.91827  -0.00024  -0.00103   0.00000  -0.00103   1.91724
   A12        1.88933  -0.00019   0.00246   0.00000   0.00246   1.89180
   A13        1.94811  -0.00012  -0.00385   0.00000  -0.00385   1.94426
   A14        1.92317   0.00008  -0.00247   0.00000  -0.00246   1.92071
   A15        1.86032   0.00004   0.00134   0.00000   0.00135   1.86167
   A16        2.05334  -0.00222  -0.00072   0.00000  -0.00071   2.05262
   A17        2.13904   0.00476  -0.00087   0.00000  -0.00087   2.13817
   A18        2.08995  -0.00255   0.00143   0.00000   0.00143   2.09138
   A19        1.99136  -0.00014  -0.00026   0.00000  -0.00026   1.99110
   A20        1.96314   0.00785  -0.00441   0.00000  -0.00441   1.95873
   A21        1.90198  -0.00032   0.00118   0.00000   0.00153   1.90351
   A22        1.92808   0.00319  -0.00151   0.00000  -0.00171   1.92636
   A23        1.90684   0.00157  -0.00716   0.00000  -0.01021   1.89663
   A24        1.91207  -0.00232  -0.00244   0.00000  -0.00263   1.90943
   A25        1.87143   0.00062   0.00366   0.00000   0.00434   1.87577
   A26        1.68308   0.00487  -0.02281   0.00000  -0.02271   1.66037
   A27        1.94222  -0.00278   0.00632   0.00000   0.00873   1.95095
   A28        0.86841   0.00198   0.07858   0.00000   0.07905   0.94746
   A29        2.69643  -0.00510   0.03703   0.00000   0.04278   2.73921
   A30        1.95382  -0.00178   0.00234   0.00000   0.00234   1.95616
   A31        1.84682   0.00063   0.00187   0.00000   0.00188   1.84870
   A32        1.96506  -0.00235  -0.00039   0.00000  -0.00039   1.96467
   A33        1.97548  -0.00262   0.01312   0.00000   0.01894   1.99443
   A34        1.94096  -0.00597  -0.00813   0.00000  -0.00879   1.93217
   A35        1.93094  -0.00048  -0.00197   0.00000  -0.00268   1.92826
   A36        1.90629   0.00254   0.00530   0.00000   0.00615   1.91244
   A37        1.86614   0.00945  -0.00209   0.00000  -0.00087   1.86527
   A38        1.92973  -0.00519   0.00480   0.00000   0.00466   1.93439
   A39        1.88894  -0.00019   0.00212   0.00000   0.00157   1.89051
   A40        2.10996   0.00825   0.00418   0.00000   0.00687   2.11682
   A41        2.08685  -0.00445  -0.00293   0.00000  -0.00431   2.08254
   A42        2.08617  -0.00382  -0.00132   0.00000  -0.00263   2.08354
   A43        1.99329   0.00015  -0.00062   0.00000  -0.00062   1.99267
   A44        1.50976   0.00112  -0.01738   0.00000  -0.01675   1.49301
   A45        1.99120   0.00074  -0.06505   0.00000  -0.06462   1.92658
   A46        2.78061  -0.00169   0.07083   0.00000   0.07730   2.85790
   A47        0.58076   0.00220   0.07497   0.00000   0.08168   0.66245
   A48        0.60140   0.00145   0.06579   0.00000   0.07298   0.67438
    D1        0.98132   0.00032   0.00220   0.00000   0.00220   0.98352
    D2       -1.11551  -0.00048   0.00253   0.00000   0.00253  -1.11297
    D3        3.09806   0.00000   0.00064   0.00000   0.00064   3.09870
    D4       -1.11561   0.00037   0.00096   0.00000   0.00095  -1.11465
    D5        3.07075  -0.00043   0.00129   0.00000   0.00129   3.07204
    D6        1.00113   0.00005  -0.00060   0.00000  -0.00060   1.00053
    D7        3.09093   0.00042   0.00120   0.00000   0.00120   3.09213
    D8        0.99410  -0.00038   0.00154   0.00000   0.00154   0.99564
    D9       -1.07552   0.00010  -0.00036   0.00000  -0.00036  -1.07588
   D10        2.57033  -0.00016   0.01796   0.00000   0.01796   2.58829
   D11        0.50693  -0.00019   0.02028   0.00000   0.02028   0.52720
   D12       -1.60698  -0.00013   0.01585   0.00000   0.01585  -1.59113
   D13        2.61280  -0.00015   0.01816   0.00000   0.01817   2.63096
   D14        0.45918   0.00002   0.01885   0.00000   0.01885   0.47803
   D15       -1.60422   0.00000   0.02116   0.00000   0.02116  -1.58306
   D16       -1.28670   0.00026  -0.02309   0.00000  -0.02309  -1.30979
   D17        1.81013   0.00008  -0.02678   0.00000  -0.02678   1.78335
   D18        2.87923   0.00000  -0.02184   0.00000  -0.02184   2.85739
   D19       -0.30713  -0.00018  -0.02553   0.00000  -0.02553  -0.33266
   D20        0.79493  -0.00010  -0.02262   0.00000  -0.02262   0.77231
   D21       -2.39143  -0.00028  -0.02631   0.00000  -0.02631  -2.41774
   D22       -0.09863   0.00001  -0.00524   0.00000  -0.00524  -0.10387
   D23        3.08641  -0.00001  -0.00158   0.00000  -0.00159   3.08483
   D24        0.10469   0.00057   0.02646   0.00000   0.02646   0.13115
   D25       -3.08257   0.00040   0.02263   0.00000   0.02263  -3.05994
   D26       -1.53679  -0.00078  -0.05239   0.00000  -0.06058  -1.59736
   D27        1.56944   0.00096   0.02472   0.00000   0.03291   1.60235
   D28        0.94091   0.00712  -0.00292   0.00000  -0.00276   0.93815
   D29       -1.13026  -0.00055   0.00604   0.00000   0.00560  -1.12465
   D30        3.07544  -0.00161   0.00132   0.00000   0.00146   3.07690
   D31       -1.15453   0.00700  -0.00190   0.00000  -0.00191  -1.15645
   D32        3.05749  -0.00067   0.00706   0.00000   0.00645   3.06394
   D33        0.98000  -0.00173   0.00234   0.00000   0.00231   0.98231
   D34        3.06223   0.00942  -0.00879   0.00000  -0.01101   3.05123
   D35        0.99107   0.00175   0.00017   0.00000  -0.00264   0.98843
   D36       -1.08642   0.00069  -0.00455   0.00000  -0.00678  -1.09320
   D37        0.27092   0.01686   0.00586   0.00000   0.00658   0.27751
   D38       -1.80024   0.00919   0.01482   0.00000   0.01495  -1.78529
   D39        2.40546   0.00814   0.01010   0.00000   0.01081   2.41627
   D40        3.08093  -0.00225  -0.07598   0.00000  -0.07516   3.00577
   D41        1.15703   0.00540  -0.07642   0.00000  -0.07560   1.08143
   D42        0.32010  -0.00655  -0.26389   0.00000  -0.25995   0.06016
   D43        0.35244  -0.00132   0.04376   0.00000   0.04413   0.39657
   D44        2.46213   0.00058   0.03540   0.00000   0.03523   2.49735
   D45       -1.76848   0.00306   0.03932   0.00000   0.03912  -1.72935
   D46        2.43060  -0.00339   0.04754   0.00000   0.04791   2.47851
   D47       -1.74290  -0.00148   0.03919   0.00000   0.03901  -1.70389
   D48        0.30968   0.00099   0.04310   0.00000   0.04291   0.35259
   D49       -0.02166  -0.00272  -0.02423   0.00000  -0.02627  -0.04793
   D50        3.09765  -0.00346  -0.02757   0.00000  -0.02981   3.06783
   D51       -1.50657   0.00168  -0.02011   0.00000  -0.02284  -1.52941
   D52        1.72654  -0.00328  -0.31330   0.00000  -0.31013   1.41640
   D53        1.91022  -0.00338  -0.03728   0.00000  -0.03852   1.87170
   D54       -1.20909  -0.00262  -0.03392   0.00000  -0.03496  -1.24405
   D55       -0.20583  -0.00173  -0.02501   0.00000  -0.02575  -0.23158
   D56        2.95805  -0.00098  -0.02164   0.00000  -0.02219   2.93585
   D57       -2.28501  -0.00067  -0.03066   0.00000  -0.03162  -2.31662
   D58        0.87886   0.00008  -0.02729   0.00000  -0.02805   0.85081
   D59        3.11053   0.00033   0.00220   0.00000   0.00228   3.11280
   D60       -0.05305  -0.00026  -0.00100   0.00000  -0.00107  -0.05412
   D61        0.95014   0.00176  -0.01486   0.00000  -0.01261   0.93753
   D62        1.31186   0.00078  -0.03895   0.00000  -0.04154   1.27032
   D63       -2.29154   0.00715   0.29450   0.00000   0.29588  -1.99566
   D64       -1.92981   0.00616   0.27040   0.00000   0.26695  -1.66287
         Item               Value     Threshold  Converged?
 Maximum Force            0.016864     0.000450     NO 
 RMS     Force            0.003260     0.000300     NO 
 Maximum Displacement     0.443632     0.001800     NO 
 RMS     Displacement     0.071467     0.001200     NO 
 Predicted change in Energy=-1.116003D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 07:02:05 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.857165   -1.103612   -1.195364
      2          6           0       -2.799160    0.194282   -0.388164
      3          1           0       -1.866878   -1.382101   -1.541684
      4          1           0       -3.507355   -0.971606   -2.054813
      5          1           0       -3.258320   -1.920856   -0.604965
      6          7           0       -2.191584    1.273124   -1.180733
      7          1           0       -2.579343    2.175754   -0.934676
      8          1           0       -2.384701    1.132690   -2.162295
      9          6           0       -1.966667   -0.022981    0.868414
     10          1           0       -3.806828    0.478382   -0.087932
     11          8           0       -2.513126   -0.702512    1.850585
     12          1           0       -3.434444   -0.923108    1.708097
     13          8           0       -0.826561    0.360285    0.965302
     14          1           0        1.658637   -0.169021    1.429399
     15          6           0        2.617589   -0.123918    0.921839
     16          7           0        1.770716    1.769513   -0.409802
     17          1           0        3.296014    0.494703    1.500298
     18          1           0        1.861470    2.199663    0.500206
     19          8           0        0.452092   -0.129162   -1.637709
     20          6           0        2.452278    0.473784   -0.477125
     21          1           0        3.038773   -1.123490    0.885508
     22          6           0        1.593234   -0.432040   -1.344417
     23          1           0        2.142111    2.437953   -1.070749
     24          8           0        2.078890   -1.569749   -1.758932
     25          1           0        3.428988    0.573868   -0.949001
     26          1           0        2.991352   -1.722347   -1.506789
     27         29           0       -0.204066    1.639414   -0.786818
     28         17           0       -0.584831    3.768177   -0.357232
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529530   0.000000
     3  H    1.085432   2.164426   0.000000
     4  H    1.085737   2.153730   1.767193   0.000000
     5  H    1.085073   2.175233   1.761763   1.750757   0.000000
     6  N    2.468215   1.470107   2.699248   2.744829   3.416276
     7  H    3.301422   2.067179   3.678913   3.467245   4.165565
     8  H    2.481779   2.049372   2.641491   2.387460   3.537319
     9  C    2.493979   1.522904   2.768707   3.437858   2.727846
    10  H    2.151969   1.089150   3.055846   2.461863   2.514861
    11  O    3.091447   2.428591   3.519512   4.038939   2.840669
    12  H    2.965792   2.458955   3.637171   3.763929   2.525229
    13  O    3.306785   2.398036   3.225391   4.252256   3.685484
    14  H    5.306158   4.827783   4.767405   6.282623   5.602146
    15  C    5.951074   5.581983   5.269005   6.862505   6.331384
    16  N    5.503565   4.833796   4.944281   6.170723   6.240842
    17  H    6.905274   6.388089   6.279450   7.815030   7.295639
    18  H    6.004339   5.150944   5.558680   6.738646   6.664257
    19  O    3.477989   3.498088   2.637556   4.069510   4.247810
    20  C    5.585180   5.259624   4.820032   6.332099   6.193672
    21  H    6.252400   6.118841   5.479375   7.177767   6.520021
    22  C    4.503252   4.538703   3.593592   5.178012   5.128445
    23  H    6.127885   5.469566   5.557570   6.671578   6.955633
    24  O    4.989943   5.365276   3.956197   5.625962   5.471812
    25  H    6.510787   6.264859   5.676556   7.191951   7.145775
    26  H    5.889395   6.201195   4.870255   6.564841   6.317523
    27  Cu   3.837973   2.996973   3.530484   4.397380   4.694365
    28  Cl   5.440615   4.204395   5.438008   5.821381   6.290788
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012740   0.000000
     8  H    1.010188   1.622626   0.000000
     9  C    2.435053   2.908770   3.270402   0.000000
    10  H    2.105907   2.259374   2.598758   2.133578   0.000000
    11  O    3.632549   4.005806   4.414483   1.313407   2.612666
    12  H    3.835815   4.161538   4.506462   1.915637   2.308368
    13  O    2.702227   3.158812   3.578586   1.206699   3.163106
    14  H    4.869987   5.389555   5.562671   3.671357   5.709005
    15  C    5.431453   5.978565   6.009480   4.585679   6.531121
    16  N    4.067008   4.400402   4.554587   4.337615   5.734075
    17  H    6.156914   6.578362   6.789119   5.325700   7.278262
    18  H    4.484559   4.666934   5.124189   4.441887   5.953009
    19  O    3.027252   3.872530   3.148787   3.484584   4.572671
    20  C    4.764396   5.331348   5.164332   4.645894   6.271196
    21  H    6.113079   6.764710   6.617667   5.125021   7.097593
    22  C    4.154423   4.937498   4.352158   4.211514   5.618567
    23  H    4.488857   4.730687   4.836033   5.167070   6.340010
    24  O    5.162673   6.033849   5.233501   5.065765   6.452035
    25  H    5.668641   6.218222   5.965178   5.724712   7.287496
    26  H    5.995164   6.823134   6.122326   5.754250   7.285027
    27  Cu   2.059020   2.439563   2.627523   2.934300   3.849199
    28  Cl   3.079789   2.616741   3.666549   4.217175   4.612650
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958015   0.000000
    13  O    2.181230   2.999983   0.000000
    14  H    4.226774   5.156142   2.582975   0.000000
    15  C    5.246101   6.154999   3.478291   1.085928   0.000000
    16  N    5.437973   6.231323   3.259245   2.674535   2.464861
    17  H    5.941559   6.881310   4.159316   1.768207   1.085157
    18  H    5.420630   6.265573   3.290157   2.552490   2.479620
    19  O    4.614048   5.189406   2.941119   3.296133   3.352713
    20  C    5.608667   6.432729   3.583890   2.162845   1.530253
    21  H    5.650856   6.528349   4.141106   1.763973   1.085293
    22  C    5.209932   5.902249   3.437731   2.787026   2.506024
    23  H    6.329925   7.079314   4.156348   3.644284   3.280193
    24  O    5.904856   6.544868   4.425848   3.507721   3.093082
    25  H    6.691454   7.510513   4.671175   3.056602   2.155299
    26  H    6.527733   7.229463   5.002505   3.579127   2.931366
    27  Cu   4.215717   4.819384   2.256900   3.413461   3.740398
    28  Cl   5.346012   5.864643   3.663504   4.871009   5.199992
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.756838   0.000000
    18  H    1.010633   2.442332   0.000000
    19  O    2.617535   4.280675   3.461278   0.000000
    20  C    1.465596   2.150006   2.069513   2.389821   0.000000
    21  H    3.413980   1.750053   3.546525   3.747830   2.179915
    22  C    2.398300   3.442486   3.224972   1.216537   1.520089
    23  H    1.010742   3.423156   1.613518   3.125330   2.075224
    24  O    3.614664   4.045483   4.399936   2.176341   2.440999
    25  H    2.114278   2.454183   2.683379   3.135359   1.089333
    26  H    3.858292   3.748426   4.548277   3.000537   2.484713
    27  Cu   2.014653   4.334953   2.497348   2.069400   2.917322
    28  Cl   3.089664   5.406200   3.029822   4.231321   4.482347
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.745951   0.000000
    23  H    4.161108   2.934795   0.000000
    24  O    2.848435   1.304633   4.066851   0.000000
    25  H    2.529568   2.130304   2.268411   2.659670   0.000000
    26  H    2.466569   1.909447   4.268424   0.958879   2.403176
    27  Cu   4.576714   2.798594   2.494560   4.056553   3.789561
    28  Cl   6.213156   4.833252   3.116860   6.128102   5.163772
                   26         27         28
    26  H    0.000000
    27  Cu   4.693665   0.000000
    28  Cl   6.652550   2.204804   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.02D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.415208    1.957050    1.178765
      2          6           0       -2.518129    0.688189    0.330908
      3          1           0       -1.377199    2.185786    1.398719
      4          1           0       -2.951412    1.818020    2.112564
      5          1           0       -2.856297    2.809598    0.672815
      6          7           0       -1.856847   -0.440635    1.001489
      7          1           0       -2.310870   -1.318682    0.781176
      8          1           0       -1.912935   -0.329008    2.003923
      9          6           0       -1.850149    0.920073   -1.017895
     10          1           0       -3.567513    0.452814    0.158747
     11          8           0       -2.492500    1.654770   -1.896897
     12          1           0       -3.377026    1.904063   -1.626234
     13          8           0       -0.749695    0.498548   -1.277586
     14          1           0        1.672541    0.951828   -2.051583
     15          6           0        2.687294    0.852694   -1.677833
     16          7           0        1.945208   -1.055291   -0.305083
     17          1           0        3.257248    0.230823   -2.360470
     18          1           0        1.897287   -1.455051   -1.232053
     19          8           0        0.880038    0.844984    1.146075
     20          6           0        2.683025    0.210936   -0.288660
     21          1           0        3.150821    1.833958   -1.666699
     22          6           0        1.984193    1.115795    0.713105
     23          1           0        2.372312   -1.760705    0.279360
     24          8           0        2.567153    2.218829    1.094603
     25          1           0        3.708376    0.057538    0.045662
     26          1           0        3.443990    2.346550    0.728142
     27         29           0        0.044460   -0.865826    0.335299
     28         17           0       -0.477843   -2.961916   -0.106027
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5759865      0.4587817      0.3398128
 Leave Link  202 at Sat Jul 24 07:02:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1602.2973564699 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 07:02:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.67D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.40D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 07:02:07 2021, MaxMem=  4294967296 cpu:        31.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 07:02:07 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999876   -0.013328    0.001267    0.008272 Ang=  -1.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999638    0.018605   -0.000599   -0.019414 Ang=   3.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.39D-01
 Max alpha theta=  3.287 degrees.
 Max  beta theta=  6.174 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Leave Link  401 at Sat Jul 24 07:02:09 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49017612739    
 DIIS: error= 2.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49017612739     IErMin= 1 ErrMin= 2.31D-03
 ErrMax= 2.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-03 BMatP= 8.34D-03
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.936 Goal=   None    Shift=    0.000
 Gap=   228.629 Goal=   None    Shift=    0.000
 GapD=  102.936 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.66D-03 MaxDP=3.92D-01              OVMax= 3.65D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.27D-03    CP:  1.02D+00
 E= -2747.49035529988     Delta-E=       -0.000179172495 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49035529988     IErMin= 2 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 8.34D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.754D-02 0.992D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.753D-02 0.992D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.61D-04 MaxDP=4.66D-02 DE=-1.79D-04 OVMax= 2.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  1.02D+00  8.66D-01
 E= -2747.49035210283     Delta-E=        0.000003197056 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.49035529988     IErMin= 2 ErrMin= 1.27D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 6.18D-05
 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01
 Coeff-Com: -0.204D-02 0.608D+00 0.394D+00
 Coeff-En:   0.000D+00 0.560D+00 0.440D+00
 Coeff:     -0.800D-03 0.579D+00 0.422D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.38D-04 MaxDP=4.52D-02 DE= 3.20D-06 OVMax= 1.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  1.02D+00  1.00D+00  2.69D-01
 E= -2747.49036835880     Delta-E=       -0.000016255968 Rises=F Damp=F
 DIIS: error= 4.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49036835880     IErMin= 4 ErrMin= 4.77D-05
 ErrMax= 4.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 6.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02 0.189D+00 0.194D+00 0.619D+00
 Coeff:     -0.136D-02 0.189D+00 0.194D+00 0.619D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=4.61D-03 DE=-1.63D-05 OVMax= 2.98D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  1.02D+00  9.97D-01  3.63D-01  9.55D-01
 E= -2747.49036913805     Delta-E=       -0.000000779248 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49036913805     IErMin= 5 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 4.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-05-0.641D-01-0.221D-01 0.223D+00 0.863D+00
 Coeff:     -0.325D-05-0.641D-01-0.221D-01 0.223D+00 0.863D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=4.56D-03 DE=-7.79D-07 OVMax= 3.50D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.17D-06    CP:  1.02D+00  1.01D+00  3.21D-01  1.20D+00  1.38D+00
 E= -2747.49036958780     Delta-E=       -0.000000449751 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49036958780     IErMin= 6 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 5.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.424D-01-0.331D-01 0.176D-02 0.279D+00 0.795D+00
 Coeff:      0.154D-03-0.424D-01-0.331D-01 0.176D-02 0.279D+00 0.795D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.38D-06 MaxDP=1.32D-03 DE=-4.50D-07 OVMax= 2.22D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  1.02D+00  1.01D+00  3.12D-01  1.30D+00  1.53D+00
                    CP:  1.41D+00
 E= -2747.49036984907     Delta-E=       -0.000000261272 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49036984907     IErMin= 7 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04 0.344D-01 0.551D-02-0.132D+00-0.499D+00 0.156D+00
 Coeff-Com:  0.144D+01
 Coeff:      0.281D-04 0.344D-01 0.551D-02-0.132D+00-0.499D+00 0.156D+00
 Coeff:      0.144D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=2.83D-03 DE=-2.61D-07 OVMax= 4.58D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  1.02D+00  1.01D+00  2.88D-01  1.46D+00  1.82D+00
                    CP:  2.46D+00  2.24D+00
 E= -2747.49037026328     Delta-E=       -0.000000414211 Rises=F Damp=F
 DIIS: error= 9.59D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49037026328     IErMin= 8 ErrMin= 9.59D-06
 ErrMax= 9.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-03 0.619D-01 0.377D-01-0.740D-01-0.530D+00-0.667D+00
 Coeff-Com:  0.830D+00 0.134D+01
 Coeff:     -0.138D-03 0.619D-01 0.377D-01-0.740D-01-0.530D+00-0.667D+00
 Coeff:      0.830D+00 0.134D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=3.61D-03 DE=-4.14D-07 OVMax= 6.61D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.00D-06    CP:  1.02D+00  1.02D+00  2.64D-01  1.63D+00  2.22D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00
 E= -2747.49037065809     Delta-E=       -0.000000394810 Rises=F Damp=F
 DIIS: error= 6.15D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49037065809     IErMin= 9 ErrMin= 6.15D-06
 ErrMax= 6.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 9.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-04-0.267D-02 0.134D-01 0.542D-01 0.175D+00-0.351D+00
 Coeff-Com: -0.649D+00 0.369D+00 0.139D+01
 Coeff:     -0.689D-04-0.267D-02 0.134D-01 0.542D-01 0.175D+00-0.351D+00
 Coeff:     -0.649D+00 0.369D+00 0.139D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=2.69D-03 DE=-3.95D-07 OVMax= 6.31D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.64D-06    CP:  1.02D+00  1.02D+00  2.57D-01  1.76D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2747.49037084481     Delta-E=       -0.000000186723 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49037084481     IErMin=10 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-04-0.252D-01-0.904D-02 0.397D-01 0.258D+00 0.130D+00
 Coeff-Com: -0.471D+00-0.424D+00 0.419D+00 0.108D+01
 Coeff:      0.356D-04-0.252D-01-0.904D-02 0.397D-01 0.258D+00 0.130D+00
 Coeff:     -0.471D+00-0.424D+00 0.419D+00 0.108D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.15D-06 MaxDP=1.12D-03 DE=-1.87D-07 OVMax= 3.06D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  1.02D+00  1.02D+00  2.56D-01  1.81D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.49037087612     Delta-E=       -0.000000031305 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49037087612     IErMin=11 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 9.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.493D-02-0.263D-02-0.194D-02 0.347D-01 0.672D-01
 Coeff-Com:  0.120D-01-0.152D+00-0.122D+00 0.236D+00 0.933D+00
 Coeff:      0.174D-04-0.493D-02-0.263D-02-0.194D-02 0.347D-01 0.672D-01
 Coeff:      0.120D-01-0.152D+00-0.122D+00 0.236D+00 0.933D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=4.48D-04 DE=-3.13D-08 OVMax= 6.68D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.14D-07    CP:  1.02D+00  1.02D+00  2.57D-01  1.82D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.50D+00
 E= -2747.49037087932     Delta-E=       -0.000000003203 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49037087932     IErMin=12 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-05 0.655D-02 0.247D-02-0.158D-01-0.708D-01-0.230D-01
 Coeff-Com:  0.170D+00 0.800D-01-0.189D+00-0.267D+00 0.360D+00 0.947D+00
 Coeff:     -0.493D-05 0.655D-02 0.247D-02-0.158D-01-0.708D-01-0.230D-01
 Coeff:      0.170D+00 0.800D-01-0.189D+00-0.267D+00 0.360D+00 0.947D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.52D-04 DE=-3.20D-09 OVMax= 3.97D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  1.02D+00  1.02D+00  2.59D-01  1.84D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.84D+00  1.84D+00
 E= -2747.49037088119     Delta-E=       -0.000000001870 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49037088119     IErMin=13 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.633D-05 0.206D-02 0.979D-03 0.370D-03-0.143D-01-0.247D-01
 Coeff-Com:  0.564D-02 0.546D-01 0.281D-01-0.965D-01-0.293D+00 0.546D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.633D-05 0.206D-02 0.979D-03 0.370D-03-0.143D-01-0.247D-01
 Coeff:      0.564D-02 0.546D-01 0.281D-01-0.965D-01-0.293D+00 0.546D-01
 Coeff:      0.128D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.00D-04 DE=-1.87D-09 OVMax= 3.18D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.02D+00  1.02D+00  2.60D-01  1.84D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  2.06D+00  2.36D+00  1.67D+00
 E= -2747.49037088259     Delta-E=       -0.000000001399 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49037088259     IErMin=14 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 5.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05-0.419D-02-0.174D-02 0.125D-01 0.477D-01 0.109D-01
 Coeff-Com: -0.129D+00-0.393D-01 0.153D+00 0.163D+00-0.379D+00-0.705D+00
 Coeff-Com:  0.422D+00 0.145D+01
 Coeff:      0.143D-05-0.419D-02-0.174D-02 0.125D-01 0.477D-01 0.109D-01
 Coeff:     -0.129D+00-0.393D-01 0.153D+00 0.163D+00-0.379D+00-0.705D+00
 Coeff:      0.422D+00 0.145D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.32D-04 DE=-1.40D-09 OVMax= 4.44D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.54D-07    CP:  1.02D+00  1.02D+00  2.60D-01  1.85D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  2.28D+00  2.85D+00  2.39D+00  2.38D+00
 E= -2747.49037088409     Delta-E=       -0.000000001498 Rises=F Damp=F
 DIIS: error= 9.03D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49037088409     IErMin=15 ErrMin= 9.03D-07
 ErrMax= 9.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-05-0.401D-02-0.193D-02 0.765D-02 0.389D-01 0.278D-01
 Coeff-Com: -0.839D-01-0.631D-01 0.698D-01 0.161D+00-0.130D-01-0.446D+00
 Coeff-Com: -0.735D+00 0.921D+00 0.112D+01
 Coeff:      0.542D-05-0.401D-02-0.193D-02 0.765D-02 0.389D-01 0.278D-01
 Coeff:     -0.839D-01-0.631D-01 0.698D-01 0.161D+00-0.130D-01-0.446D+00
 Coeff:     -0.735D+00 0.921D+00 0.112D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.92D-04 DE=-1.50D-09 OVMax= 4.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.02D+00  1.02D+00  2.61D-01  1.86D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  2.44D+00  3.00D+00  2.74D+00  3.00D+00  2.36D+00
 E= -2747.49037088488     Delta-E=       -0.000000000794 Rises=F Damp=F
 DIIS: error= 3.74D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49037088488     IErMin=16 ErrMin= 3.74D-07
 ErrMax= 3.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05 0.650D-03-0.947D-05-0.268D-02-0.985D-02 0.567D-02
 Coeff-Com:  0.300D-01-0.729D-03-0.469D-01-0.312D-01 0.170D+00 0.208D+00
 Coeff-Com: -0.442D+00-0.372D+00 0.345D+00 0.115D+01
 Coeff:      0.101D-05 0.650D-03-0.947D-05-0.268D-02-0.985D-02 0.567D-02
 Coeff:      0.300D-01-0.729D-03-0.469D-01-0.312D-01 0.170D+00 0.208D+00
 Coeff:     -0.442D+00-0.372D+00 0.345D+00 0.115D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.16D-07 MaxDP=6.28D-05 DE=-7.94D-10 OVMax= 2.45D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  1.02D+00  1.02D+00  2.62D-01  1.85D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  2.46D+00  3.00D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.49037088502     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 9.52D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49037088502     IErMin=17 ErrMin= 9.52D-08
 ErrMax= 9.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 5.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-05 0.129D-02 0.422D-03-0.256D-02-0.138D-01-0.537D-02
 Coeff-Com:  0.297D-01 0.178D-01-0.300D-01-0.544D-01 0.517D-01 0.182D+00
 Coeff-Com:  0.631D-01-0.337D+00-0.202D+00 0.304D+00 0.995D+00
 Coeff:     -0.124D-05 0.129D-02 0.422D-03-0.256D-02-0.138D-01-0.537D-02
 Coeff:      0.297D-01 0.178D-01-0.300D-01-0.544D-01 0.517D-01 0.182D+00
 Coeff:      0.631D-01-0.337D+00-0.202D+00 0.304D+00 0.995D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=4.48D-05 DE=-1.36D-10 OVMax= 7.23D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.81D-08    CP:  1.02D+00  1.02D+00  2.62D-01  1.85D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  2.45D+00  2.89D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.38D+00
 E= -2747.49037088505     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49037088505     IErMin=18 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-06 0.105D-04 0.106D-04 0.290D-03 0.309D-03-0.120D-02
 Coeff-Com: -0.267D-02 0.197D-02 0.541D-02-0.511D-03-0.240D-01-0.176D-01
 Coeff-Com:  0.753D-01 0.350D-01-0.694D-01-0.166D+00 0.767D-01 0.109D+01
 Coeff:     -0.275D-06 0.105D-04 0.106D-04 0.290D-03 0.309D-03-0.120D-02
 Coeff:     -0.267D-02 0.197D-02 0.541D-02-0.511D-03-0.240D-01-0.176D-01
 Coeff:      0.753D-01 0.350D-01-0.694D-01-0.166D+00 0.767D-01 0.109D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.06D-08 MaxDP=1.18D-05 DE=-3.73D-11 OVMax= 1.45D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.02D+00  1.02D+00  2.62D-01  1.85D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.44D+00  2.85D+00  2.51D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.48D+00  1.38D+00
 E= -2747.49037088506     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49037088506     IErMin=19 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 1.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-06-0.236D-03-0.807D-04 0.556D-03 0.262D-02 0.748D-03
 Coeff-Com: -0.615D-02-0.288D-02 0.691D-02 0.996D-02-0.150D-01-0.377D-01
 Coeff-Com:  0.727D-02 0.687D-01 0.211D-01-0.969D-01-0.164D+00 0.270D+00
 Coeff-Com:  0.936D+00
 Coeff:      0.162D-06-0.236D-03-0.807D-04 0.556D-03 0.262D-02 0.748D-03
 Coeff:     -0.615D-02-0.288D-02 0.691D-02 0.996D-02-0.150D-01-0.377D-01
 Coeff:      0.727D-02 0.687D-01 0.211D-01-0.969D-01-0.164D+00 0.270D+00
 Coeff:      0.936D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=4.81D-06 DE=-9.09D-13 OVMax= 3.92D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.48D-09    CP:  1.02D+00  1.02D+00  2.62D-01  1.85D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.43D+00  2.83D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.50D+00  1.45D+00  1.33D+00
 E= -2747.49037088507     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49037088507     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 4.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-06-0.432D-04-0.141D-04 0.133D-04 0.386D-03 0.452D-03
 Coeff-Com: -0.339D-03-0.103D-02-0.301D-03 0.180D-02 0.362D-02-0.155D-02
 Coeff-Com: -0.180D-01 0.161D-02 0.219D-01 0.276D-01-0.472D-01-0.235D+00
 Coeff-Com:  0.147D+00 0.110D+01
 Coeff:      0.103D-06-0.432D-04-0.141D-04 0.133D-04 0.386D-03 0.452D-03
 Coeff:     -0.339D-03-0.103D-02-0.301D-03 0.180D-02 0.362D-02-0.155D-02
 Coeff:     -0.180D-01 0.161D-02 0.219D-01 0.276D-01-0.472D-01-0.235D+00
 Coeff:      0.147D+00 0.110D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.43D-06 DE=-1.64D-11 OVMax= 3.00D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49037088507     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49037088507     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03 0.476D-04-0.335D-03-0.149D-02-0.402D-03 0.362D-02
 Coeff-Com:  0.161D-02-0.417D-02-0.573D-02 0.909D-02 0.223D-01-0.586D-02
 Coeff-Com: -0.408D-01-0.104D-01 0.596D-01 0.947D-01-0.184D+00-0.545D+00
 Coeff-Com:  0.144D+00 0.146D+01
 Coeff:      0.133D-03 0.476D-04-0.335D-03-0.149D-02-0.402D-03 0.362D-02
 Coeff:      0.161D-02-0.417D-02-0.573D-02 0.909D-02 0.223D-01-0.586D-02
 Coeff:     -0.408D-01-0.104D-01 0.596D-01 0.947D-01-0.184D+00-0.545D+00
 Coeff:      0.144D+00 0.146D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=3.64D-06 DE= 5.46D-12 OVMax= 4.19D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00
 E= -2747.49037088498     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 7.64D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49037088507     IErMin=20 ErrMin= 7.64D-09
 ErrMax= 7.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 1.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-05 0.184D-04-0.629D-04-0.139D-03-0.613D-04 0.313D-03
 Coeff-Com:  0.314D-03-0.557D-03-0.178D-02 0.197D-03 0.804D-02-0.295D-03
 Coeff-Com: -0.947D-02-0.122D-01 0.214D-01 0.987D-01-0.883D-01-0.462D+00
 Coeff-Com:  0.402D-01 0.141D+01
 Coeff:      0.720D-05 0.184D-04-0.629D-04-0.139D-03-0.613D-04 0.313D-03
 Coeff:      0.314D-03-0.557D-03-0.178D-02 0.197D-03 0.804D-02-0.295D-03
 Coeff:     -0.947D-02-0.122D-01 0.214D-01 0.987D-01-0.883D-01-0.462D+00
 Coeff:      0.402D-01 0.141D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=2.04D-06 DE= 8.19D-11 OVMax= 3.34D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.76D-09    CP:  1.00D+00  1.56D+00
 E= -2747.49037088505     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 4.76D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.49037088507     IErMin=20 ErrMin= 4.76D-09
 ErrMax= 4.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 4.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.61D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.80D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.98D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.230D-04 0.514D-04-0.135D-03-0.546D-03 0.434D-05 0.232D-02
 Coeff-Com:  0.812D-03-0.558D-02-0.144D-01 0.273D-01 0.111D+00-0.193D-01
 Coeff-Com: -0.412D+00 0.205D-01 0.129D+01
 Coeff:      0.230D-04 0.514D-04-0.135D-03-0.546D-03 0.434D-05 0.232D-02
 Coeff:      0.812D-03-0.558D-02-0.144D-01 0.273D-01 0.111D+00-0.193D-01
 Coeff:     -0.412D+00 0.205D-01 0.129D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.31D-06 DE=-6.37D-11 OVMax= 2.16D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.14D-09    CP:  1.00D+00  1.87D+00  2.05D+00
 E= -2747.49037088507     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.89D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49037088507     IErMin=16 ErrMin= 2.89D-09
 ErrMax= 2.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 2.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.18D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.476D-04-0.440D-03-0.936D-03-0.845D-03 0.189D-02 0.266D-02
 Coeff-Com:  0.835D-03-0.955D-02-0.148D-01 0.765D-01 0.188D+00-0.149D+00
 Coeff-Com: -0.756D+00 0.264D+00 0.140D+01
 Coeff:      0.476D-04-0.440D-03-0.936D-03-0.845D-03 0.189D-02 0.266D-02
 Coeff:      0.835D-03-0.955D-02-0.148D-01 0.765D-01 0.188D+00-0.149D+00
 Coeff:     -0.756D+00 0.264D+00 0.140D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.32D-06 DE=-2.46D-11 OVMax= 2.10D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.00D+00  2.19D+00  2.82D+00  1.39D+00
 E= -2747.49037088501     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.49037088507     IErMin=16 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-15 BMatP= 1.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.87D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.443D-03 0.390D-03-0.178D-02-0.942D-03 0.210D-02 0.421D-02
 Coeff-Com: -0.254D-02-0.392D-01-0.159D-01 0.147D+00 0.137D+00-0.405D+00
 Coeff-Com: -0.422D+00 0.535D+00 0.106D+01
 Coeff:      0.443D-03 0.390D-03-0.178D-02-0.942D-03 0.210D-02 0.421D-02
 Coeff:     -0.254D-02-0.392D-01-0.159D-01 0.147D+00 0.137D+00-0.405D+00
 Coeff:     -0.422D+00 0.535D+00 0.106D+01
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.20D-09 MaxDP=1.21D-06 DE= 6.18D-11 OVMax= 1.16D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.84D-09    CP:  1.00D+00  2.47D+00  3.00D+00  2.63D+00  2.70D-01
 E= -2747.49037088503     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 8.43D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.49037088507     IErMin=16 ErrMin= 8.43D-10
 ErrMax= 8.43D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 5.47D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.34D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.163D-03 0.765D-06-0.276D-03 0.135D-03 0.511D-04 0.968D-04
 Coeff-Com: -0.574D-02-0.150D-01 0.104D-01 0.613D-01 0.364D-02-0.167D+00
 Coeff-Com: -0.831D-01 0.266D+00 0.930D+00
 Coeff:      0.163D-03 0.765D-06-0.276D-03 0.135D-03 0.511D-04 0.968D-04
 Coeff:     -0.574D-02-0.150D-01 0.104D-01 0.613D-01 0.364D-02-0.167D+00
 Coeff:     -0.831D-01 0.266D+00 0.930D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.14D-09 MaxDP=4.14D-07 DE=-1.73D-11 OVMax= 3.83D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49037089     A.U. after   26 cycles
            NFock= 26  Conv=0.31D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739289742302D+03 PE=-9.712519087189D+03 EE= 2.623441617532D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sat Jul 24 07:05:52 2021, MaxMem=  4294967296 cpu:      3558.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17653394D+03


 **** Warning!!: The largest beta MO coefficient is  0.18644857D+03

 Leave Link  801 at Sat Jul 24 07:05:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 07:05:53 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 07:05:54 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 07:10:25 2021, MaxMem=  4294967296 cpu:      4312.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 3.10D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 4.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-01 2.14D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-03 5.75D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.66D-05 8.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.26D-07 4.70D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.49D-09 5.77D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.14D-11 5.66D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-13 4.72D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.84D-15 4.17D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.60D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 07:28:53 2021, MaxMem=  4294967296 cpu:     17716.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 07:28:55 2021, MaxMem=  4294967296 cpu:        17.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 07:28:55 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 07:32:40 2021, MaxMem=  4294967296 cpu:      3590.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.74424523D-01 2.33700054D+00 5.55082567D-01
 Polarizability= 1.34358932D+02 1.17631360D+00 1.27535540D+02
                -5.60371947D+00 2.40433517D+00 1.04105201D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000940   -0.000096569    0.000038331
      2        6           0.000073653    0.000098259   -0.000145524
      3        1          -0.000081143    0.000038884   -0.000006026
      4        1           0.000000274    0.000011801    0.000009327
      5        1          -0.000033766   -0.000012882    0.000004266
      6        7          -0.000375079   -0.000147769    0.000120840
      7        1          -0.000013114   -0.000082271   -0.000042778
      8        1           0.000079474   -0.000041098    0.000001743
      9        6          -0.000314931   -0.000049826   -0.000088445
     10        1          -0.000006799   -0.000026972    0.000043823
     11        8           0.000057494    0.000002306    0.000053325
     12        1           0.000002246    0.000011944   -0.000020840
     13        8           0.000035568   -0.000151900    0.000171361
     14        1           0.000179783   -0.000545332    0.000035448
     15        6          -0.000234440   -0.000206618    0.000082290
     16        7           0.004188344    0.001673668    0.000539307
     17        1          -0.000033494    0.000163675   -0.000052373
     18        1           0.000628760    0.000062249    0.000305643
     19        8           0.001708371   -0.000682477   -0.001221721
     20        6           0.000636152   -0.000843721    0.000064986
     21        1          -0.000124398   -0.000016183   -0.000104862
     22        6          -0.000953245    0.000750246    0.000114961
     23        1           0.000595847    0.000116832    0.000036257
     24        8          -0.000212063    0.000377302    0.000148372
     25        1          -0.000149095    0.000154291   -0.000090110
     26        1           0.000017006   -0.000034942   -0.000001695
     27       29          -0.006278539   -0.001865832    0.001084247
     28       17           0.000608073    0.001342934   -0.001080153
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006278539 RMS     0.000961009
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 07:32:40 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004900091 RMS     0.001008215
 Search for a local minimum.
 Step number  29 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10082D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00081   0.00183   0.00226   0.00256   0.00281
     Eigenvalues ---    0.00361   0.00372   0.00732   0.01218   0.01315
     Eigenvalues ---    0.01827   0.02209   0.02740   0.03016   0.03046
     Eigenvalues ---    0.03251   0.03632   0.04164   0.04268   0.04556
     Eigenvalues ---    0.04586   0.04786   0.04941   0.05305   0.05416
     Eigenvalues ---    0.05573   0.05806   0.05834   0.05986   0.06656
     Eigenvalues ---    0.06992   0.08913   0.09814   0.10649   0.13205
     Eigenvalues ---    0.13764   0.14187   0.16067   0.16390   0.16517
     Eigenvalues ---    0.16608   0.16745   0.17508   0.17766   0.19220
     Eigenvalues ---    0.20349   0.20672   0.21130   0.22320   0.22626
     Eigenvalues ---    0.26706   0.27425   0.29186   0.31404   0.31777
     Eigenvalues ---    0.34829   0.34968   0.35005   0.36157   0.36237
     Eigenvalues ---    0.36354   0.36706   0.36903   0.38527   0.40175
     Eigenvalues ---    0.44866   0.46010   0.47551   0.47560   0.48169
     Eigenvalues ---    0.50040   0.50624   0.53046   0.56243   0.56472
     Eigenvalues ---    0.87367   0.91451   2.76277
 RFO step:  Lambda=-9.88367353D-04 EMin= 8.14523309D-04
 Quintic linear search produced a step of -0.00944.
 Iteration  1 RMS(Cart)=  0.03253668 RMS(Int)=  0.00123090
 Iteration  2 RMS(Cart)=  0.00177509 RMS(Int)=  0.00041243
 Iteration  3 RMS(Cart)=  0.00000171 RMS(Int)=  0.00041243
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00041243
 ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 8.11D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89039   0.00003   0.00000   0.00009   0.00009   2.89049
    R2        2.05117  -0.00008   0.00000   0.00014   0.00014   2.05131
    R3        2.05175  -0.00001   0.00000  -0.00009  -0.00009   2.05166
    R4        2.05049   0.00002   0.00000   0.00001   0.00001   2.05050
    R5        2.77810  -0.00037   0.00001  -0.00112  -0.00111   2.77699
    R6        2.87787   0.00014   0.00000  -0.00054  -0.00054   2.87733
    R7        2.05819   0.00001   0.00000   0.00004   0.00004   2.05823
    R8        1.91380  -0.00008   0.00000  -0.00008  -0.00008   1.91372
    R9        1.90898  -0.00001   0.00000   0.00010   0.00010   1.90908
   R10        2.48198  -0.00001   0.00001  -0.00131  -0.00130   2.48068
   R11        2.28033   0.00067  -0.00001   0.00134   0.00133   2.28166
   R12        1.81039   0.00000   0.00000   0.00015   0.00015   1.81053
   R13        4.26492   0.00052   0.00014  -0.01805  -0.01791   4.24701
   R14        2.05211   0.00031   0.00000   0.00003   0.00049   2.05260
   R15        9.20487  -0.00004  -0.00320   0.16482   0.16172   9.36659
   R16        2.05065   0.00004   0.00000   0.00009   0.00009   2.05074
   R17        2.89176  -0.00024   0.00000  -0.00044   0.00012   2.89188
   R18        2.05091  -0.00003   0.00000  -0.00005  -0.00005   2.05085
   R19        9.82656   0.00204  -0.00228   0.09751   0.09436   9.92092
   R20        1.90982   0.00036   0.00000  -0.00008  -0.00008   1.90974
   R21        2.76958  -0.00084  -0.00001  -0.00024  -0.00025   2.76932
   R22        1.91003   0.00027   0.00000   0.00022   0.00022   1.91025
   R23        2.29892   0.00089  -0.00001  -0.00194  -0.00188   2.29704
   R24        3.91060   0.00020   0.00000   0.01714   0.01788   3.92848
   R25        2.87255   0.00200  -0.00002  -0.00162  -0.00229   2.87027
   R26        2.05854  -0.00008   0.00000   0.00002   0.00002   2.05856
   R27        2.46540  -0.00042   0.00000   0.00067   0.00066   2.46606
   R28        1.81202   0.00002   0.00000  -0.00006  -0.00006   1.81196
   R29        4.16648   0.00046   0.00002   0.00099   0.00198   4.16846
    A1        1.92997   0.00001   0.00000   0.00014   0.00014   1.93010
    A2        1.91484  -0.00003   0.00000  -0.00035  -0.00035   1.91449
    A3        1.94548   0.00001  -0.00001   0.00040   0.00039   1.94587
    A4        1.90179   0.00000   0.00001  -0.00028  -0.00027   1.90152
    A5        1.89406   0.00001   0.00000   0.00008   0.00008   1.89413
    A6        1.87641   0.00000   0.00000   0.00000   0.00001   1.87642
    A7        1.93250  -0.00003   0.00000   0.00017   0.00016   1.93266
    A8        1.91253  -0.00010  -0.00001   0.00078   0.00076   1.91330
    A9        1.90894  -0.00001   0.00000   0.00032   0.00032   1.90926
   A10        1.90034   0.00023   0.00001  -0.00331  -0.00330   1.89704
   A11        1.91724  -0.00004  -0.00001   0.00168   0.00167   1.91892
   A12        1.89180  -0.00005   0.00002   0.00036   0.00038   1.89218
   A13        1.94426  -0.00002  -0.00003   0.00371   0.00368   1.94794
   A14        1.92071   0.00002  -0.00002   0.00248   0.00246   1.92317
   A15        1.86167   0.00001   0.00001  -0.00251  -0.00250   1.85916
   A16        2.05262  -0.00057  -0.00001   0.00240   0.00240   2.05502
   A17        2.13817   0.00125  -0.00001  -0.00181  -0.00181   2.13636
   A18        2.09138  -0.00068   0.00001  -0.00052  -0.00051   2.09087
   A19        1.99110  -0.00004   0.00000   0.00023   0.00023   1.99132
   A20        1.95873   0.00206  -0.00003   0.00347   0.00344   1.96217
   A21        1.90351   0.00018   0.00001   0.00017   0.00035   1.90386
   A22        1.92636   0.00097  -0.00001   0.00118   0.00124   1.92761
   A23        1.89663   0.00007  -0.00002  -0.00371  -0.00357   1.89305
   A24        1.90943  -0.00122  -0.00002  -0.00102  -0.00154   1.90790
   A25        1.87577   0.00038   0.00002   0.00135   0.00119   1.87696
   A26        1.66037   0.00145  -0.00017   0.00461   0.00471   1.66508
   A27        1.95095  -0.00037   0.00002   0.00200   0.00229   1.95324
   A28        0.94746   0.00037   0.00058  -0.03648  -0.03662   0.91083
   A29        2.73921  -0.00176   0.00022  -0.01254  -0.01376   2.72544
   A30        1.95616  -0.00066   0.00002  -0.00250  -0.00248   1.95368
   A31        1.84870   0.00015   0.00001   0.00014   0.00016   1.84885
   A32        1.96467  -0.00049   0.00000   0.00110   0.00109   1.96576
   A33        1.99443  -0.00077   0.00004   0.00959   0.01020   2.00462
   A34        1.93217  -0.00187  -0.00005   0.00013   0.00021   1.93239
   A35        1.92826   0.00009  -0.00001  -0.00147  -0.00108   1.92718
   A36        1.91244   0.00092   0.00003   0.00110   0.00085   1.91329
   A37        1.86527   0.00271  -0.00003   0.00152   0.00096   1.86623
   A38        1.93439  -0.00151   0.00004  -0.00039  -0.00029   1.93410
   A39        1.89051  -0.00029   0.00002  -0.00094  -0.00070   1.88981
   A40        2.11682   0.00257   0.00001   0.00499   0.00418   2.12101
   A41        2.08254  -0.00138  -0.00001  -0.00190  -0.00149   2.08105
   A42        2.08354  -0.00120   0.00000  -0.00310  -0.00271   2.08083
   A43        1.99267   0.00006   0.00000  -0.00010  -0.00010   1.99257
   A44        1.49301   0.00126  -0.00013   0.01916   0.01851   1.51152
   A45        1.92658   0.00134  -0.00048   0.07343   0.07250   1.99907
   A46        2.85790  -0.00271   0.00046  -0.09458  -0.09312   2.76478
   A47        0.66245   0.00018   0.00049  -0.03158  -0.03042   0.63203
   A48        0.67438   0.00021   0.00042  -0.01289  -0.01160   0.66278
    D1        0.98352   0.00007   0.00002  -0.00271  -0.00269   0.98083
    D2       -1.11297  -0.00013   0.00002   0.00080   0.00082  -1.11215
    D3        3.09870   0.00000   0.00000  -0.00030  -0.00029   3.09840
    D4       -1.11465   0.00009   0.00001  -0.00222  -0.00222  -1.11687
    D5        3.07204  -0.00011   0.00001   0.00128   0.00129   3.07333
    D6        1.00053   0.00002   0.00000   0.00018   0.00018   1.00070
    D7        3.09213   0.00010   0.00001  -0.00225  -0.00224   3.08989
    D8        0.99564  -0.00010   0.00001   0.00125   0.00127   0.99691
    D9       -1.07588   0.00003   0.00000   0.00016   0.00016  -1.07572
   D10        2.58829  -0.00005   0.00013  -0.00377  -0.00364   2.58465
   D11        0.52720  -0.00007   0.00015  -0.00456  -0.00441   0.52279
   D12       -1.59113  -0.00005   0.00012  -0.00483  -0.00471  -1.59584
   D13        2.63096  -0.00007   0.00013  -0.00562  -0.00549   2.62548
   D14        0.47803   0.00000   0.00014  -0.00538  -0.00524   0.47279
   D15       -1.58306  -0.00001   0.00016  -0.00617  -0.00602  -1.58908
   D16       -1.30979   0.00011  -0.00017   0.00434   0.00417  -1.30562
   D17        1.78335   0.00004  -0.00020   0.00605   0.00586   1.78921
   D18        2.85739   0.00007  -0.00016   0.00572   0.00556   2.86294
   D19       -0.33266   0.00000  -0.00019   0.00744   0.00725  -0.32541
   D20        0.77231   0.00001  -0.00017   0.00539   0.00522   0.77754
   D21       -2.41774  -0.00006  -0.00019   0.00711   0.00691  -2.41082
   D22       -0.10387  -0.00001  -0.00004   0.00372   0.00368  -0.10018
   D23        3.08483   0.00001  -0.00001   0.00209   0.00208   3.08691
   D24        0.13115   0.00030   0.00020  -0.01392  -0.01373   0.11742
   D25       -3.05994   0.00023   0.00017  -0.01209  -0.01193  -3.07187
   D26       -1.59736  -0.00029  -0.00031  -0.00601  -0.00649  -1.60385
   D27        1.60235   0.00050   0.00011   0.01433   0.01459   1.61695
   D28        0.93815   0.00193  -0.00002   0.00487   0.00476   0.94291
   D29       -1.12465  -0.00032   0.00005   0.00382   0.00412  -1.12054
   D30        3.07690  -0.00059   0.00001   0.00520   0.00512   3.08202
   D31       -1.15645   0.00188  -0.00001   0.00457   0.00454  -1.15191
   D32        3.06394  -0.00037   0.00006   0.00353   0.00389   3.06783
   D33        0.98231  -0.00064   0.00002   0.00490   0.00489   0.98720
   D34        3.05123   0.00244  -0.00004   0.00231   0.00263   3.05385
   D35        0.98843   0.00019   0.00003   0.00126   0.00198   0.99041
   D36       -1.09320  -0.00009  -0.00001   0.00264   0.00298  -1.09022
   D37        0.27751   0.00490   0.00004  -0.00517  -0.00486   0.27265
   D38       -1.78529   0.00265   0.00011  -0.00622  -0.00551  -1.79080
   D39        2.41627   0.00238   0.00007  -0.00484  -0.00451   2.41176
   D40        3.00577   0.00046  -0.00057   0.09840   0.09825   3.10402
   D41        1.08143   0.00310  -0.00057   0.09685   0.09727   1.17869
   D42        0.06016  -0.00083  -0.00198   0.17797   0.17554   0.23569
   D43        0.39657  -0.00031   0.00032   0.01526   0.01543   0.41200
   D44        2.49735   0.00041   0.00026   0.01449   0.01484   2.51219
   D45       -1.72935   0.00083   0.00029   0.01405   0.01441  -1.71495
   D46        2.47851  -0.00092   0.00035   0.01445   0.01465   2.49316
   D47       -1.70389  -0.00021   0.00029   0.01368   0.01406  -1.68983
   D48        0.35259   0.00022   0.00032   0.01324   0.01362   0.36621
   D49       -0.04793  -0.00117  -0.00016   0.00371   0.00494  -0.04299
   D50        3.06783  -0.00159  -0.00018   0.00337   0.00437   3.07220
   D51       -1.52941   0.00126  -0.00012   0.00535   0.00607  -1.52334
   D52        1.41640   0.00049  -0.00234   0.00577   0.00498   1.42138
   D53        1.87170  -0.00150  -0.00026  -0.00567  -0.00577   1.86594
   D54       -1.24405  -0.00109  -0.00024  -0.00535  -0.00521  -1.24926
   D55       -0.23158  -0.00095  -0.00018  -0.00592  -0.00600  -0.23758
   D56        2.93585  -0.00053  -0.00015  -0.00560  -0.00544   2.93041
   D57       -2.31662  -0.00050  -0.00022  -0.00580  -0.00581  -2.32244
   D58        0.85081  -0.00008  -0.00019  -0.00547  -0.00526   0.84555
   D59        3.11280   0.00018   0.00002  -0.00310  -0.00298   3.10983
   D60       -0.05412  -0.00017  -0.00001  -0.00331  -0.00343  -0.05755
   D61        0.93753   0.00079  -0.00013   0.03716   0.03826   0.97579
   D62        1.27032   0.00061  -0.00026   0.04390   0.04327   1.31359
   D63       -1.99566   0.00174   0.00216   0.04280   0.04618  -1.94947
   D64       -1.66287   0.00156   0.00203   0.04953   0.05119  -1.61168
         Item               Value     Threshold  Converged?
 Maximum Force            0.004900     0.000450     NO 
 RMS     Force            0.001008     0.000300     NO 
 Maximum Displacement     0.285896     0.001800     NO 
 RMS     Displacement     0.033150     0.001200     NO 
 Predicted change in Energy=-5.504996D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 07:32:42 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.872573   -1.104635   -1.187876
      2          6           0       -2.816686    0.192489   -0.379198
      3          1           0       -1.882247   -1.379728   -1.537015
      4          1           0       -3.524910   -0.973122   -2.045711
      5          1           0       -3.270113   -1.924013   -0.597980
      6          7           0       -2.211338    1.272980   -1.170135
      7          1           0       -2.600863    2.175814   -0.927814
      8          1           0       -2.399525    1.133278   -2.152812
      9          6           0       -1.979858   -0.022226    0.874591
     10          1           0       -3.824435    0.473504   -0.076274
     11          8           0       -2.516098   -0.707904    1.857200
     12          1           0       -3.435339   -0.938730    1.717005
     13          8           0       -0.842410    0.371711    0.968641
     14          1           0        1.656842   -0.202723    1.422993
     15          6           0        2.619780   -0.142552    0.924061
     16          7           0        1.778080    1.768823   -0.385267
     17          1           0        3.288883    0.472400    1.517194
     18          1           0        1.874316    2.190132    0.528259
     19          8           0        0.472858   -0.123532   -1.647421
     20          6           0        2.463363    0.476033   -0.466893
     21          1           0        3.046090   -1.139533    0.878328
     22          6           0        1.614407   -0.419356   -1.352640
     23          1           0        2.143086    2.444703   -1.042377
     24          8           0        2.112245   -1.546190   -1.783201
     25          1           0        3.442886    0.585727   -0.930756
     26          1           0        3.025537   -1.693604   -1.531110
     27         29           0       -0.224778    1.634561   -0.784823
     28         17           0       -0.536084    3.800786   -0.508522
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529579   0.000000
     3  H    1.085505   2.164621   0.000000
     4  H    1.085689   2.153485   1.767043   0.000000
     5  H    1.085079   2.175556   1.761875   1.750727   0.000000
     6  N    2.467914   1.469519   2.698104   2.745374   3.416011
     7  H    3.301940   2.069091   3.678236   3.466894   4.167166
     8  H    2.482565   2.050564   2.638557   2.390582   3.538708
     9  C    2.494457   1.522620   2.769149   3.437958   2.729472
    10  H    2.152260   1.089170   3.056195   2.461935   2.515460
    11  O    3.091433   2.429514   3.517643   4.039896   2.841719
    12  H    2.963538   2.460987   3.632522   3.763939   2.521356
    13  O    3.309338   2.397198   3.229104   4.253316   3.690310
    14  H    5.305251   4.839064   4.761528   6.282992   5.596611
    15  C    5.962535   5.600527   5.277855   6.875072   6.338852
    16  N    5.525352   4.857648   4.963658   6.196535   6.258318
    17  H    6.911439   6.399425   6.284837   7.823785   7.296382
    18  H    6.027733   5.178760   5.578623   6.766324   6.682795
    19  O    3.516483   3.539684   2.671468   4.106409   4.284027
    20  C    5.611643   5.288384   4.844929   6.360199   6.216924
    21  H    6.269050   6.142296   5.493640   7.194146   6.533706
    22  C    4.541998   4.577830   3.630826   5.215322   5.166434
    23  H    6.146203   5.487405   5.574429   6.694355   6.970358
    24  O    5.039622   5.411893   4.005532   5.672287   5.524244
    25  H    6.542817   6.296118   5.708556   7.226570   7.174530
    26  H    5.937374   6.246265   4.917815   6.610013   6.368597
    27  Cu   3.830987   2.993675   3.521213   4.390982   4.687475
    28  Cl   5.475751   4.270559   5.450475   5.838341   6.344781
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012699   0.000000
     8  H    1.010241   1.621123   0.000000
     9  C    2.431470   2.909586   3.267488   0.000000
    10  H    2.106603   2.262767   2.603399   2.133626   0.000000
    11  O    3.630639   4.009903   4.414039   1.312718   2.616447
    12  H    3.837371   4.170348   4.510168   1.915220   2.315523
    13  O    2.694552   3.153329   3.570443   1.207401   3.161437
    14  H    4.885164   5.414036   5.570045   3.682243   5.722717
    15  C    5.452439   6.004946   6.023979   4.601477   6.550428
    16  N    4.096015   4.431156   4.580450   4.349390   5.758603
    17  H    6.173743   6.600666   6.801743   5.330781   7.289612
    18  H    4.518659   4.706121   5.154687   4.457480   5.982311
    19  O    3.063161   3.905456   3.175780   3.519463   4.614292
    20  C    4.794007   5.361724   5.188639   4.667981   6.299920
    21  H    6.136527   6.792772   6.633868   5.148644   7.121606
    22  C    4.187318   4.968287   4.377510   4.246999   5.657501
    23  H    4.511127   4.752944   4.856771   5.172927   6.358482
    24  O    5.197782   6.066167   5.260440   5.111910   6.498995
    25  H    5.700866   6.249423   5.993914   5.747611   7.318244
    26  H    6.029576   6.855125   6.148909   5.799559   7.330418
    27  Cu   2.055633   2.441143   2.617672   2.928976   3.848068
    28  Cl   3.103870   2.660761   3.645779   4.314267   4.697968
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958092   0.000000
    13  O    2.180902   3.000097   0.000000
    14  H    4.225775   5.153490   2.604357   0.000000
    15  C    5.250487   6.158501   3.500460   1.086188   0.000000
    16  N    5.440846   6.239402   3.263734   2.677965   2.464985
    17  H    5.933509   6.873600   4.168769   1.768679   1.085206
    18  H    5.425904   6.276570   3.298666   2.563904   2.480684
    19  O    4.643029   5.220911   2.969676   3.291737   3.349948
    20  C    5.621222   6.447142   3.605520   2.163990   1.530316
    21  H    5.664135   6.538549   4.172822   1.761897   1.085266
    22  C    5.239027   5.932318   3.471323   2.784397   2.504149
    23  H    6.328860   7.083829   4.153875   3.650116   3.284510
    24  O    5.947840   6.587574   4.470007   3.505991   3.091449
    25  H    6.704899   7.526260   4.692257   3.058062   2.155977
    26  H    6.569777   7.270695   5.047306   3.580891   2.932280
    27  Cu   4.209225   4.815462   2.247420   3.433738   3.764296
    28  Cl   5.463093   5.985120   3.746252   4.956588   5.249923
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.753651   0.000000
    18  H    1.010590   2.435077   0.000000
    19  O    2.622526   4.277841   3.471413   0.000000
    20  C    1.465463   2.148976   2.067714   2.390655   0.000000
    21  H    3.415121   1.750836   3.547150   3.746089   2.181569
    22  C    2.398067   3.440210   3.227191   1.215541   1.518879
    23  H    1.010859   3.428445   1.613673   3.122751   2.075915
    24  O    3.613197   4.043735   4.399950   2.174852   2.438306
    25  H    2.113966   2.455406   2.676425   3.136514   1.089343
    26  H    3.854543   3.748744   4.544196   2.999137   2.481113
    27  Cu   2.046732   4.358408   2.537526   2.078861   2.944379
    28  Cl   3.082114   5.460041   3.078822   4.208958   4.477990
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.746923   0.000000
    23  H    4.165485   2.928924   0.000000
    24  O    2.849767   1.304983   4.059187   0.000000
    25  H    2.531156   2.128735   2.271064   2.653740   0.000000
    26  H    2.472410   1.909673   4.259479   0.958845   2.393732
    27  Cu   4.600026   2.814887   2.515839   4.071315   3.817474
    28  Cl   6.257960   4.811106   3.049904   6.101525   5.132942
                   26         27         28
    26  H    0.000000
    27  Cu   4.711494   0.000000
    28  Cl   6.627153   2.205852   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.89D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.470434    1.876009    1.227900
      2          6           0       -2.552672    0.639489    0.331314
      3          1           0       -1.436464    2.110599    1.460694
      4          1           0       -3.007468    1.693083    2.153565
      5          1           0       -2.922023    2.741385    0.753991
      6          7           0       -1.875063   -0.503800    0.958390
      7          1           0       -2.314796   -1.381047    0.708128
      8          1           0       -1.929137   -0.432097    1.964631
      9          6           0       -1.882779    0.931024   -1.004583
     10          1           0       -3.597984    0.395941    0.146119
     11          8           0       -2.526635    1.693267   -1.857615
     12          1           0       -3.413641    1.927112   -1.581069
     13          8           0       -0.777414    0.527950   -1.275725
     14          1           0        1.653710    1.096196   -2.016943
     15          6           0        2.672085    0.986093   -1.655564
     16          7           0        1.963546   -1.001459   -0.381295
     17          1           0        3.242406    0.405336   -2.373289
     18          1           0        1.928749   -1.357602   -1.326411
     19          8           0        0.881609    0.814797    1.170565
     20          6           0        2.684736    0.271811   -0.302233
     21          1           0        3.124740    1.970774   -1.598057
     22          6           0        1.981393    1.113958    0.748049
     23          1           0        2.395196   -1.728054    0.173300
     24          8           0        2.558616    2.199501    1.185531
     25          1           0        3.713742    0.114584    0.018850
     26          1           0        3.434198    2.350988    0.825264
     27         29           0        0.034347   -0.866373    0.288821
     28         17           0       -0.362944   -3.002351   -0.092682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5711140      0.4552215      0.3363644
 Leave Link  202 at Sat Jul 24 07:32:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1597.6139407659 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 07:32:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.71D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 07:32:43 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 07:32:43 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999874   -0.012382    0.000021   -0.009910 Ang=  -1.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05129786583    
 Leave Link  401 at Sat Jul 24 07:32:46 2021, MaxMem=  4294967296 cpu:        42.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48753792301    
 DIIS: error= 2.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48753792301     IErMin= 1 ErrMin= 2.76D-03
 ErrMax= 2.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-02 BMatP= 2.14D-02
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 GapD=    0.456 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.45D-03 MaxDP=9.13D-01              OVMax= 1.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.59D-03    CP:  9.47D-01
 E= -2747.49076823983     Delta-E=       -0.003230316821 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49076823983     IErMin= 2 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.14D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com: -0.308D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.308D-01 0.103D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=8.52D-04 MaxDP=1.31D-01 DE=-3.23D-03 OVMax= 4.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.95D-04    CP:  9.40D-01  1.08D+00
 E= -2747.49089530282     Delta-E=       -0.000127062984 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49089530282     IErMin= 2 ErrMin= 2.13D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 2.88D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com: -0.234D-01 0.482D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.234D-01 0.480D+00 0.543D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=3.00D-02 DE=-1.27D-04 OVMax= 1.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  9.40D-01  1.07D+00  7.83D-01
 E= -2747.49093040088     Delta-E=       -0.000035098061 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49093040088     IErMin= 4 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.18D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com: -0.236D-02-0.640D-01 0.260D+00 0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.235D-02-0.640D-01 0.260D+00 0.806D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=4.27D-02 DE=-3.51D-05 OVMax= 1.40D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.40D-05    CP:  9.38D-01  1.08D+00  1.07D+00  1.00D+00
 E= -2747.49094348720     Delta-E=       -0.000013086328 Rises=F Damp=F
 DIIS: error= 9.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49094348720     IErMin= 5 ErrMin= 9.45D-05
 ErrMax= 9.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 3.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.831D-01 0.743D-01 0.429D+00 0.579D+00
 Coeff:      0.111D-02-0.831D-01 0.743D-01 0.429D+00 0.579D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=1.13D-02 DE=-1.31D-05 OVMax= 8.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.69D-05    CP:  9.39D-01  1.08D+00  1.01D+00  1.19D+00  9.86D-01
 E= -2747.49094828530     Delta-E=       -0.000004798097 Rises=F Damp=F
 DIIS: error= 9.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49094828530     IErMin= 6 ErrMin= 9.28D-05
 ErrMax= 9.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 9.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-03-0.334D-02-0.566D-01-0.106D+00 0.972D-01 0.107D+01
 Coeff:      0.838D-03-0.334D-02-0.566D-01-0.106D+00 0.972D-01 0.107D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.07D-05 MaxDP=1.09D-02 DE=-4.80D-06 OVMax= 1.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  9.38D-01  1.08D+00  9.88D-01  1.26D+00  1.27D+00
                    CP:  2.03D+00
 E= -2747.49095385714     Delta-E=       -0.000005571839 Rises=F Damp=F
 DIIS: error= 8.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49095385714     IErMin= 7 ErrMin= 8.12D-05
 ErrMax= 8.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-03 0.618D-01-0.853D-01-0.380D+00-0.383D+00 0.537D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.422D-03 0.618D-01-0.853D-01-0.380D+00-0.383D+00 0.537D+00
 Coeff:      0.125D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=9.73D-05 MaxDP=1.91D-02 DE=-5.57D-06 OVMax= 2.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.65D-05    CP:  9.38D-01  1.08D+00  9.17D-01  1.35D+00  1.66D+00
                    CP:  3.00D+00  2.61D+00
 E= -2747.49096095127     Delta-E=       -0.000007094127 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49096095127     IErMin= 8 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-03 0.289D-01 0.777D-02-0.851D-01-0.217D+00-0.579D+00
 Coeff-Com:  0.525D+00 0.132D+01
 Coeff:     -0.804D-03 0.289D-01 0.777D-02-0.851D-01-0.217D+00-0.579D+00
 Coeff:      0.525D+00 0.132D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=2.13D-02 DE=-7.09D-06 OVMax= 2.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.92D-05    CP:  9.37D-01  1.08D+00  8.32D-01  1.34D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49096672825     Delta-E=       -0.000005776981 Rises=F Damp=F
 DIIS: error= 3.85D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49096672825     IErMin= 9 ErrMin= 3.85D-05
 ErrMax= 3.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.463D-01 0.725D-01 0.286D+00 0.279D+00-0.633D+00
 Coeff-Com: -0.911D+00 0.261D+00 0.169D+01
 Coeff:      0.166D-03-0.463D-01 0.725D-01 0.286D+00 0.279D+00-0.633D+00
 Coeff:     -0.911D+00 0.261D+00 0.169D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=2.63D-02 DE=-5.78D-06 OVMax= 3.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.05D-05    CP:  9.36D-01  1.09D+00  7.13D-01  1.26D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00
 E= -2747.49097036537     Delta-E=       -0.000003637126 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49097036537     IErMin=10 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 5.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-03-0.191D-01 0.187D-01 0.876D-01 0.133D+00-0.567D-01
 Coeff-Com: -0.330D+00-0.249D+00 0.452D+00 0.963D+00
 Coeff:      0.231D-03-0.191D-01 0.187D-01 0.876D-01 0.133D+00-0.567D-01
 Coeff:     -0.330D+00-0.249D+00 0.452D+00 0.963D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.41D-05 MaxDP=6.81D-03 DE=-3.64D-06 OVMax= 7.83D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.89D-06    CP:  9.35D-01  1.09D+00  6.91D-01  1.22D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
 E= -2747.49097065109     Delta-E=       -0.000000285716 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49097065109     IErMin=11 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 9.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04 0.402D-02-0.689D-02-0.342D-01-0.129D-01 0.776D-01
 Coeff-Com:  0.103D+00-0.101D+00-0.186D+00 0.178D+00 0.978D+00
 Coeff:      0.179D-04 0.402D-02-0.689D-02-0.342D-01-0.129D-01 0.776D-01
 Coeff:      0.103D+00-0.101D+00-0.186D+00 0.178D+00 0.978D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=2.48D-03 DE=-2.86D-07 OVMax= 1.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.88D-06    CP:  9.35D-01  1.09D+00  6.92D-01  1.21D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.52D+00
 E= -2747.49097068762     Delta-E=       -0.000000036529 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49097068762     IErMin=12 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-04 0.520D-02-0.548D-02-0.302D-01-0.286D-01 0.312D-01
 Coeff-Com:  0.106D+00 0.118D-01-0.146D+00-0.139D+00 0.330D+00 0.864D+00
 Coeff:     -0.415D-04 0.520D-02-0.548D-02-0.302D-01-0.286D-01 0.312D-01
 Coeff:      0.106D+00 0.118D-01-0.146D+00-0.139D+00 0.330D+00 0.864D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=4.34D-04 DE=-3.65D-08 OVMax= 6.23D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.35D-01  1.09D+00  6.93D-01  1.20D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.64D+00  1.29D+00
 E= -2747.49097070412     Delta-E=       -0.000000016502 Rises=F Damp=F
 DIIS: error= 3.45D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49097070412     IErMin=13 ErrMin= 3.45D-06
 ErrMax= 3.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04-0.845D-03 0.253D-02 0.964D-02 0.877D-03-0.359D-01
 Coeff-Com: -0.247D-01 0.524D-01 0.674D-01-0.134D+00-0.426D+00 0.243D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.175D-04-0.845D-03 0.253D-02 0.964D-02 0.877D-03-0.359D-01
 Coeff:     -0.247D-01 0.524D-01 0.674D-01-0.134D+00-0.426D+00 0.243D+00
 Coeff:      0.125D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.31D-06 MaxDP=4.97D-04 DE=-1.65D-08 OVMax= 8.96D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.90D-07    CP:  9.35D-01  1.09D+00  6.94D-01  1.20D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.67D+00  1.61D+00  2.10D+00
 E= -2747.49097072250     Delta-E=       -0.000000018380 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49097072250     IErMin=14 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 6.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-04-0.477D-02 0.544D-02 0.303D-01 0.229D-01-0.376D-01
 Coeff-Com: -0.102D+00 0.113D-01 0.150D+00 0.637D-01-0.457D+00-0.658D+00
 Coeff-Com:  0.469D+00 0.151D+01
 Coeff:      0.290D-04-0.477D-02 0.544D-02 0.303D-01 0.229D-01-0.376D-01
 Coeff:     -0.102D+00 0.113D-01 0.150D+00 0.637D-01-0.457D+00-0.658D+00
 Coeff:      0.469D+00 0.151D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=7.14D-04 DE=-1.84D-08 OVMax= 1.36D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.60D-07    CP:  9.35D-01  1.09D+00  6.96D-01  1.19D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.70D+00  2.03D+00  3.00D+00  2.54D+00
 E= -2747.49097074179     Delta-E=       -0.000000019289 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49097074179     IErMin=15 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 4.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.129D-02 0.264D-04 0.693D-02 0.468D-02 0.132D-01
 Coeff-Com: -0.266D-01-0.244D-01 0.105D-01 0.104D+00 0.879D-01-0.396D+00
 Coeff-Com: -0.595D+00 0.619D+00 0.120D+01
 Coeff:      0.215D-04-0.129D-02 0.264D-04 0.693D-02 0.468D-02 0.132D-01
 Coeff:     -0.266D-01-0.244D-01 0.105D-01 0.104D+00 0.879D-01-0.396D+00
 Coeff:     -0.595D+00 0.619D+00 0.120D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=4.87D-04 DE=-1.93D-08 OVMax= 1.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  9.35D-01  1.09D+00  6.97D-01  1.19D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.75D+00  2.35D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.49097075024     Delta-E=       -0.000000008446 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49097075024     IErMin=16 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05 0.190D-02-0.314D-02-0.118D-01-0.119D-01 0.287D-01
 Coeff-Com:  0.380D-01-0.141D-01-0.753D-01 0.136D-01 0.285D+00 0.155D+00
 Coeff-Com: -0.537D+00-0.472D+00 0.533D+00 0.107D+01
 Coeff:     -0.506D-05 0.190D-02-0.314D-02-0.118D-01-0.119D-01 0.287D-01
 Coeff:      0.380D-01-0.141D-01-0.753D-01 0.136D-01 0.285D+00 0.155D+00
 Coeff:     -0.537D+00-0.472D+00 0.533D+00 0.107D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.34D-04 DE=-8.45D-09 OVMax= 7.33D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.29D-07    CP:  9.35D-01  1.09D+00  6.96D-01  1.19D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.80D+00  2.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00
 E= -2747.49097075271     Delta-E=       -0.000000002472 Rises=F Damp=F
 DIIS: error= 4.00D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49097075271     IErMin=17 ErrMin= 4.00D-07
 ErrMax= 4.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 8.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-05 0.730D-03-0.784D-03-0.395D-02-0.467D-02 0.356D-02
 Coeff-Com:  0.134D-01 0.492D-02-0.185D-01-0.231D-01 0.413D-01 0.130D+00
 Coeff-Com:  0.265D-01-0.251D+00-0.183D+00 0.226D+00 0.104D+01
 Coeff:     -0.619D-05 0.730D-03-0.784D-03-0.395D-02-0.467D-02 0.356D-02
 Coeff:      0.134D-01 0.492D-02-0.185D-01-0.231D-01 0.413D-01 0.130D+00
 Coeff:      0.265D-01-0.251D+00-0.183D+00 0.226D+00 0.104D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.66D-04 DE=-2.47D-09 OVMax= 2.56D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  9.35D-01  1.09D+00  6.96D-01  1.18D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.85D+00  2.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.78D+00
 E= -2747.49097075291     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49097075291     IErMin=18 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-07-0.231D-03 0.387D-03 0.168D-02 0.105D-02-0.398D-02
 Coeff-Com: -0.550D-02 0.373D-02 0.107D-01-0.621D-02-0.449D-01-0.724D-02
 Coeff-Com:  0.102D+00 0.503D-01-0.130D+00-0.171D+00 0.145D+00 0.105D+01
 Coeff:      0.286D-07-0.231D-03 0.387D-03 0.168D-02 0.105D-02-0.398D-02
 Coeff:     -0.550D-02 0.373D-02 0.107D-01-0.621D-02-0.449D-01-0.724D-02
 Coeff:      0.102D+00 0.503D-01-0.130D+00-0.171D+00 0.145D+00 0.105D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=6.25D-05 DE=-2.06D-10 OVMax= 9.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.98D-08    CP:  9.35D-01  1.09D+00  6.95D-01  1.18D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.87D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  2.10D+00  1.39D+00
 E= -2747.49097075307     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49097075307     IErMin=19 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05-0.215D-03 0.260D-03 0.126D-02 0.126D-02-0.168D-02
 Coeff-Com: -0.434D-02-0.967D-04 0.665D-02 0.344D-02-0.209D-01-0.297D-01
 Coeff-Com:  0.202D-01 0.668D-01 0.652D-02-0.887D-01-0.189D+00 0.258D+00
 Coeff-Com:  0.970D+00
 Coeff:      0.125D-05-0.215D-03 0.260D-03 0.126D-02 0.126D-02-0.168D-02
 Coeff:     -0.434D-02-0.967D-04 0.665D-02 0.344D-02-0.209D-01-0.297D-01
 Coeff:      0.202D-01 0.668D-01 0.652D-02-0.887D-01-0.189D+00 0.258D+00
 Coeff:      0.970D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.37D-05 DE=-1.55D-10 OVMax= 5.05D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  9.35D-01  1.09D+00  6.95D-01  1.18D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.88D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  2.16D+00  1.47D+00  1.50D+00
 E= -2747.49097075311     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49097075311     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-06 0.144D-03-0.202D-03-0.104D-02-0.602D-03 0.190D-02
 Coeff-Com:  0.338D-02-0.173D-02-0.581D-02 0.225D-02 0.227D-01 0.756D-02
 Coeff-Com: -0.483D-01-0.330D-01 0.567D-01 0.943D-01-0.313D-01-0.529D+00
 Coeff-Com: -0.169D+00 0.163D+01
 Coeff:     -0.272D-06 0.144D-03-0.202D-03-0.104D-02-0.602D-03 0.190D-02
 Coeff:      0.338D-02-0.173D-02-0.581D-02 0.225D-02 0.227D-01 0.756D-02
 Coeff:     -0.483D-01-0.330D-01 0.567D-01 0.943D-01-0.313D-01-0.529D+00
 Coeff:     -0.169D+00 0.163D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=8.03D-08 MaxDP=1.03D-05 DE=-3.73D-11 OVMax= 6.50D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49097075323     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49097075323     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 8.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03-0.208D-03-0.107D-02-0.867D-03 0.144D-02 0.366D-02
 Coeff-Com: -0.656D-03-0.541D-02-0.135D-02 0.195D-01 0.213D-01-0.242D-01
 Coeff-Com: -0.527D-01 0.783D-02 0.787D-01 0.119D+00-0.295D+00-0.743D+00
 Coeff-Com:  0.351D+00 0.152D+01
 Coeff:      0.164D-03-0.208D-03-0.107D-02-0.867D-03 0.144D-02 0.366D-02
 Coeff:     -0.656D-03-0.541D-02-0.135D-02 0.195D-01 0.213D-01-0.242D-01
 Coeff:     -0.527D-01 0.783D-02 0.787D-01 0.119D+00-0.295D+00-0.743D+00
 Coeff:      0.351D+00 0.152D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.50D-05 DE=-1.25D-10 OVMax= 8.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00
 E= -2747.49097075325     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 6.60D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49097075325     IErMin=20 ErrMin= 6.60D-08
 ErrMax= 6.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 4.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.662D-04-0.743D-04-0.502D-03-0.117D-03 0.771D-03
 Coeff-Com:  0.902D-03-0.228D-02-0.531D-02 0.556D-02 0.196D-01-0.210D-02
 Coeff-Com: -0.327D-01-0.280D-01 0.654D-01 0.233D+00-0.141D+00-0.945D+00
 Coeff-Com:  0.486D+00 0.135D+01
 Coeff:      0.195D-04 0.662D-04-0.743D-04-0.502D-03-0.117D-03 0.771D-03
 Coeff:      0.902D-03-0.228D-02-0.531D-02 0.556D-02 0.196D-01-0.210D-02
 Coeff:     -0.327D-01-0.280D-01 0.654D-01 0.233D+00-0.141D+00-0.945D+00
 Coeff:      0.486D+00 0.135D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.19D-05 DE=-1.55D-11 OVMax= 6.93D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  1.00D+00  2.06D+00
 E= -2747.49097075333     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49097075333     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 2.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.528D-05 0.105D-04-0.130D-03 0.134D-03 0.883D-04
 Coeff-Com:  0.460D-04-0.174D-02-0.253D-02 0.131D-02 0.748D-02 0.133D-02
 Coeff-Com: -0.102D-01-0.282D-01 0.484D-01 0.200D+00-0.259D-01-0.476D+00
 Coeff-Com: -0.740D-01 0.136D+01
 Coeff:      0.213D-04-0.528D-05 0.105D-04-0.130D-03 0.134D-03 0.883D-04
 Coeff:      0.460D-04-0.174D-02-0.253D-02 0.131D-02 0.748D-02 0.133D-02
 Coeff:     -0.102D-01-0.282D-01 0.484D-01 0.200D+00-0.259D-01-0.476D+00
 Coeff:     -0.740D-01 0.136D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.05D-08 MaxDP=6.40D-06 DE=-8.09D-11 OVMax= 2.95D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  2.45D+00  1.56D+00
 E= -2747.49097075325     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49097075333     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 5.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.100D-03-0.194D-04-0.130D-03-0.211D-03 0.624D-03
 Coeff-Com:  0.130D-02-0.191D-02-0.532D-02 0.121D-02 0.101D-01 0.727D-02
 Coeff-Com: -0.246D-01-0.762D-01 0.703D-01 0.328D+00-0.225D+00-0.473D+00
 Coeff-Com:  0.178D+00 0.121D+01
 Coeff:      0.122D-04 0.100D-03-0.194D-04-0.130D-03-0.211D-03 0.624D-03
 Coeff:      0.130D-02-0.191D-02-0.532D-02 0.121D-02 0.101D-01 0.727D-02
 Coeff:     -0.246D-01-0.762D-01 0.703D-01 0.328D+00-0.225D+00-0.473D+00
 Coeff:      0.178D+00 0.121D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=4.60D-06 DE= 7.82D-11 OVMax= 1.26D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.46D-09    CP:  1.00D+00  2.58D+00  1.48D+00  1.22D+00
 E= -2747.49097075327     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 8.87D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49097075333     IErMin=20 ErrMin= 8.87D-09
 ErrMax= 8.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-14 BMatP= 1.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.264D-05-0.415D-04-0.248D-04 0.791D-04 0.363D-03
 Coeff-Com: -0.204D-03-0.124D-02-0.807D-03 0.190D-02 0.373D-02 0.238D-02
 Coeff-Com: -0.211D-01-0.304D-01 0.569D-01 0.709D-01-0.716D-01-0.325D+00
 Coeff-Com:  0.254D+00 0.106D+01
 Coeff:      0.246D-04-0.264D-05-0.415D-04-0.248D-04 0.791D-04 0.363D-03
 Coeff:     -0.204D-03-0.124D-02-0.807D-03 0.190D-02 0.373D-02 0.238D-02
 Coeff:     -0.211D-01-0.304D-01 0.569D-01 0.709D-01-0.716D-01-0.325D+00
 Coeff:      0.254D+00 0.106D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=9.37D-09 MaxDP=1.34D-06 DE=-1.91D-11 OVMax= 4.68D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.16D-09    CP:  1.00D+00  2.63D+00  1.48D+00  1.20D+00  9.44D-01
 E= -2747.49097075338     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 6.93D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49097075338     IErMin=20 ErrMin= 6.93D-09
 ErrMax= 6.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 5.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-05-0.187D-04 0.131D-04-0.509D-04 0.159D-03 0.676D-03
 Coeff-Com:  0.447D-03-0.125D-02-0.168D-02 0.378D-03 0.662D-02 0.244D-02
 Coeff-Com: -0.357D-01-0.417D-01 0.945D-01 0.837D-01-0.190D+00-0.222D+00
 Coeff-Com:  0.419D+00 0.885D+00
 Coeff:      0.544D-05-0.187D-04 0.131D-04-0.509D-04 0.159D-03 0.676D-03
 Coeff:      0.447D-03-0.125D-02-0.168D-02 0.378D-03 0.662D-02 0.244D-02
 Coeff:     -0.357D-01-0.417D-01 0.945D-01 0.837D-01-0.190D+00-0.222D+00
 Coeff:      0.419D+00 0.885D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=8.31D-09 MaxDP=1.29D-06 DE=-1.15D-10 OVMax= 1.61D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.16D-09    CP:  1.00D+00  2.61D+00  1.37D+00  1.21D+00  1.09D+00
                    CP:  1.46D+00
 E= -2747.49097075332     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 5.39D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49097075338     IErMin=20 ErrMin= 5.39D-09
 ErrMax= 5.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-15 BMatP= 2.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.70D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.88D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.95D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.23D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.31D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.180D-03 0.174D-03-0.433D-03-0.678D-03 0.111D-03 0.308D-02
 Coeff-Com:  0.307D-03-0.165D-01 0.218D-02 0.304D-01 0.329D-01-0.112D+00
 Coeff-Com: -0.128D+00 0.182D+00 0.101D+01
 Coeff:      0.180D-03 0.174D-03-0.433D-03-0.678D-03 0.111D-03 0.308D-02
 Coeff:      0.307D-03-0.165D-01 0.218D-02 0.304D-01 0.329D-01-0.112D+00
 Coeff:     -0.128D+00 0.182D+00 0.101D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.78D-09 MaxDP=4.00D-07 DE= 6.00D-11 OVMax= 7.15D-08

 SCF Done:  E(UBHandHLYP) =  -2747.49097075     A.U. after   27 cycles
            NFock= 27  Conv=0.28D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739267422748D+03 PE=-9.703115493237D+03 EE= 2.618743158971D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sat Jul 24 07:36:39 2021, MaxMem=  4294967296 cpu:      3719.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18532948D+03


 **** Warning!!: The largest beta MO coefficient is  0.19377896D+03

 Leave Link  801 at Sat Jul 24 07:36:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 07:36:41 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 07:36:42 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 07:41:13 2021, MaxMem=  4294967296 cpu:      4304.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 3.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-01 2.26D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.99D-03 6.56D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 7.44D-05 1.08D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.96D-07 5.28D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.04D-09 6.38D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.67D-11 6.52D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-13 5.01D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.67D-15 5.04D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-15 5.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 07:59:26 2021, MaxMem=  4294967296 cpu:     17478.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 07:59:28 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 07:59:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 08:03:19 2021, MaxMem=  4294967296 cpu:      3680.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.75864981D-01 2.39735894D+00 4.75296655D-01
 Polarizability= 1.34486777D+02 9.45174930D-01 1.28121346D+02
                -5.73412463D+00 2.05370449D+00 1.04211061D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001005   -0.000000682   -0.000003206
      2        6           0.000004154   -0.000007209    0.000020212
      3        1          -0.000003301    0.000001388    0.000000896
      4        1          -0.000001086   -0.000000422    0.000000052
      5        1          -0.000000744    0.000003591    0.000003825
      6        7           0.000030221    0.000109951   -0.000090598
      7        1          -0.000042610   -0.000031365   -0.000000272
      8        1           0.000007367   -0.000009653   -0.000007930
      9        6           0.000008573    0.000006268    0.000001393
     10        1           0.000006532    0.000010153    0.000003032
     11        8          -0.000000839   -0.000007814    0.000002621
     12        1           0.000000618   -0.000003251    0.000001159
     13        8          -0.000037983   -0.000035295   -0.000041885
     14        1           0.000247533   -0.000150313   -0.000078186
     15        6          -0.000393531   -0.000238562    0.000204774
     16        7           0.000652204    0.000323978    0.000259960
     17        1          -0.000067209   -0.000008608    0.000091473
     18        1           0.000112717    0.000015570    0.000031435
     19        8          -0.000405043   -0.000256226   -0.000673810
     20        6           0.000268890    0.000097474    0.000189594
     21        1           0.000129016    0.000074639   -0.000330339
     22        6          -0.000257166    0.000040987   -0.000006377
     23        1           0.000092484   -0.000006065   -0.000009447
     24        8          -0.000018376    0.000000550   -0.000015804
     25        1          -0.000001560    0.000024731    0.000013389
     26        1          -0.000000702    0.000000440   -0.000001474
     27       29           0.000215616   -0.000108892    0.001355715
     28       17          -0.000544770    0.000154639   -0.000920199
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001355715 RMS     0.000245739
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 08:03:19 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000852492 RMS     0.000182020
 Search for a local minimum.
 Step number  30 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18202D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.00D-04 DEPred=-5.50D-04 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 3.37D-01 DXNew= 1.3635D+00 1.0112D+00
 Trust test= 1.09D+00 RLast= 3.37D-01 DXMaxT set to 1.01D+00
 ITU=  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  1  1  0  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00080   0.00216   0.00237   0.00264   0.00287
     Eigenvalues ---    0.00320   0.00410   0.00756   0.01223   0.01319
     Eigenvalues ---    0.01652   0.02193   0.02709   0.02907   0.03009
     Eigenvalues ---    0.03136   0.03607   0.04029   0.04255   0.04509
     Eigenvalues ---    0.04550   0.04773   0.04927   0.05260   0.05261
     Eigenvalues ---    0.05519   0.05748   0.05802   0.05968   0.06610
     Eigenvalues ---    0.06746   0.08825   0.09695   0.10375   0.13205
     Eigenvalues ---    0.13538   0.14125   0.16049   0.16370   0.16478
     Eigenvalues ---    0.16572   0.16652   0.17215   0.17588   0.19181
     Eigenvalues ---    0.20298   0.20519   0.20916   0.22319   0.22633
     Eigenvalues ---    0.26816   0.27450   0.29228   0.31403   0.31811
     Eigenvalues ---    0.34775   0.34942   0.35015   0.36167   0.36236
     Eigenvalues ---    0.36324   0.36701   0.36895   0.37943   0.39698
     Eigenvalues ---    0.43008   0.45167   0.47468   0.47536   0.47872
     Eigenvalues ---    0.48284   0.50778   0.52790   0.56244   0.56444
     Eigenvalues ---    0.87479   0.91162   2.76295
 RFO step:  Lambda=-4.10685058D-04 EMin= 7.96191308D-04
 Quintic linear search produced a step of  0.48812.
 Iteration  1 RMS(Cart)=  0.04368479 RMS(Int)=  0.01777359
 Iteration  2 RMS(Cart)=  0.02365117 RMS(Int)=  0.00176258
 Iteration  3 RMS(Cart)=  0.00058732 RMS(Int)=  0.00172279
 Iteration  4 RMS(Cart)=  0.00000191 RMS(Int)=  0.00172279
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00172279
 ITry= 1 IFail=0 DXMaxC= 4.67D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89049   0.00000   0.00005   0.00014   0.00018   2.89067
    R2        2.05131   0.00000   0.00007   0.00005   0.00011   2.05142
    R3        2.05166   0.00000  -0.00004  -0.00007  -0.00012   2.05154
    R4        2.05050   0.00000   0.00001   0.00000   0.00001   2.05051
    R5        2.77699   0.00010  -0.00054  -0.00052  -0.00106   2.77593
    R6        2.87733   0.00007  -0.00026  -0.00009  -0.00036   2.87698
    R7        2.05823   0.00000   0.00002   0.00003   0.00005   2.05828
    R8        1.91372  -0.00001  -0.00004  -0.00024  -0.00028   1.91345
    R9        1.90908   0.00001   0.00005   0.00003   0.00008   1.90915
   R10        2.48068   0.00001  -0.00064  -0.00069  -0.00133   2.47935
   R11        2.28166  -0.00003   0.00065   0.00090   0.00155   2.28320
   R12        1.81053   0.00000   0.00007   0.00008   0.00015   1.81068
   R13        4.24701  -0.00010  -0.00874  -0.01982  -0.02857   4.21844
   R14        2.05260  -0.00019   0.00024  -0.00078   0.00046   2.05306
   R15        9.36659   0.00011   0.07894   0.29645   0.37593   9.74252
   R16        2.05074   0.00000   0.00005   0.00006   0.00011   2.05085
   R17        2.89188  -0.00020   0.00006  -0.00043   0.00226   2.89414
   R18        2.05085   0.00000  -0.00003  -0.00005  -0.00007   2.05078
   R19        9.92092   0.00037   0.04606   0.18513   0.22842  10.14933
   R20        1.90974   0.00005  -0.00004  -0.00014  -0.00018   1.90956
   R21        2.76932  -0.00009  -0.00012   0.00129   0.00116   2.77049
   R22        1.91025   0.00004   0.00011   0.00021   0.00032   1.91056
   R23        2.29704   0.00014  -0.00092  -0.00034  -0.00061   2.29643
   R24        3.92848   0.00007   0.00873   0.01210   0.02176   3.95024
   R25        2.87027   0.00055  -0.00112   0.00270   0.00130   2.87157
   R26        2.05856   0.00000   0.00001  -0.00019  -0.00018   2.05838
   R27        2.46606   0.00000   0.00032   0.00090   0.00122   2.46728
   R28        1.81196   0.00000  -0.00003  -0.00013  -0.00016   1.81179
   R29        4.16846  -0.00008   0.00097  -0.00227   0.00080   4.16925
    A1        1.93010   0.00000   0.00007   0.00005   0.00011   1.93022
    A2        1.91449   0.00000  -0.00017  -0.00034  -0.00051   1.91398
    A3        1.94587  -0.00001   0.00019   0.00052   0.00071   1.94658
    A4        1.90152   0.00000  -0.00013  -0.00016  -0.00030   1.90123
    A5        1.89413   0.00000   0.00004  -0.00001   0.00003   1.89416
    A6        1.87642   0.00000   0.00000  -0.00007  -0.00007   1.87635
    A7        1.93266  -0.00002   0.00008   0.00040   0.00048   1.93314
    A8        1.91330  -0.00005   0.00037   0.00090   0.00127   1.91457
    A9        1.90926   0.00002   0.00016   0.00009   0.00024   1.90950
   A10        1.89704   0.00009  -0.00161  -0.00154  -0.00315   1.89388
   A11        1.91892  -0.00003   0.00082   0.00081   0.00163   1.92054
   A12        1.89218  -0.00001   0.00019  -0.00069  -0.00050   1.89168
   A13        1.94794  -0.00007   0.00180   0.00248   0.00427   1.95221
   A14        1.92317   0.00000   0.00120   0.00204   0.00324   1.92641
   A15        1.85916   0.00002  -0.00122  -0.00142  -0.00265   1.85651
   A16        2.05502   0.00000   0.00117   0.00109   0.00225   2.05727
   A17        2.13636   0.00000  -0.00089  -0.00028  -0.00116   2.13519
   A18        2.09087   0.00000  -0.00025  -0.00073  -0.00098   2.08989
   A19        1.99132   0.00000   0.00011   0.00018   0.00029   1.99162
   A20        1.96217  -0.00021   0.00168   0.00316   0.00484   1.96700
   A21        1.90386   0.00003   0.00017  -0.00143  -0.00092   1.90293
   A22        1.92761   0.00008   0.00061   0.00186   0.00347   1.93108
   A23        1.89305   0.00004  -0.00174   0.00330   0.00360   1.89666
   A24        1.90790  -0.00016  -0.00075   0.00274   0.00018   1.90808
   A25        1.87696   0.00009   0.00058  -0.00112  -0.00201   1.87495
   A26        1.66508   0.00031   0.00230   0.00433   0.00659   1.67167
   A27        1.95324  -0.00008   0.00112  -0.00538  -0.00443   1.94881
   A28        0.91083  -0.00007  -0.01788  -0.05585  -0.07461   0.83622
   A29        2.72544  -0.00041  -0.00672  -0.02035  -0.03395   2.69149
   A30        1.95368  -0.00009  -0.00121  -0.00252  -0.00374   1.94994
   A31        1.84885   0.00003   0.00008  -0.00053  -0.00046   1.84839
   A32        1.96576  -0.00011   0.00053  -0.00092  -0.00039   1.96538
   A33        2.00462  -0.00023   0.00498  -0.00428  -0.00348   2.00114
   A34        1.93239  -0.00035   0.00010   0.00449   0.00494   1.93732
   A35        1.92718  -0.00009  -0.00052  -0.00467  -0.00311   1.92408
   A36        1.91329   0.00018   0.00041  -0.00200  -0.00282   1.91047
   A37        1.86623   0.00055   0.00047   0.00440   0.00281   1.86905
   A38        1.93410  -0.00024  -0.00014  -0.00307  -0.00280   1.93130
   A39        1.88981  -0.00003  -0.00034   0.00085   0.00098   1.89079
   A40        2.12101   0.00043   0.00204   0.00076  -0.00111   2.11990
   A41        2.08105  -0.00025  -0.00073   0.00060   0.00189   2.08294
   A42        2.08083  -0.00018  -0.00132  -0.00144  -0.00088   2.07995
   A43        1.99257   0.00000  -0.00005   0.00046   0.00041   1.99298
   A44        1.51152   0.00017   0.00903   0.00927   0.01635   1.52787
   A45        1.99907   0.00028   0.03539   0.05849   0.09223   2.09130
   A46        2.76478  -0.00043  -0.04546  -0.05962  -0.10258   2.66220
   A47        0.63203  -0.00007  -0.01485  -0.05230  -0.07086   0.56117
   A48        0.66278  -0.00004  -0.00566  -0.03604  -0.04539   0.61739
    D1        0.98083   0.00003  -0.00131  -0.00136  -0.00268   0.97815
    D2       -1.11215  -0.00003   0.00040  -0.00028   0.00012  -1.11204
    D3        3.09840   0.00000  -0.00014  -0.00004  -0.00018   3.09822
    D4       -1.11687   0.00003  -0.00108  -0.00097  -0.00205  -1.11892
    D5        3.07333  -0.00003   0.00063   0.00011   0.00074   3.07407
    D6        1.00070   0.00000   0.00009   0.00036   0.00044   1.00115
    D7        3.08989   0.00003  -0.00109  -0.00099  -0.00208   3.08781
    D8        0.99691  -0.00003   0.00062   0.00009   0.00071   0.99762
    D9       -1.07572   0.00000   0.00008   0.00034   0.00041  -1.07531
   D10        2.58465  -0.00002  -0.00178  -0.01195  -0.01372   2.57093
   D11        0.52279   0.00000  -0.00215  -0.01305  -0.01521   0.50758
   D12       -1.59584  -0.00004  -0.00230  -0.01157  -0.01386  -1.60971
   D13        2.62548  -0.00002  -0.00268  -0.01268  -0.01536   2.61012
   D14        0.47279  -0.00001  -0.00256  -0.01285  -0.01541   0.45738
   D15       -1.58908   0.00001  -0.00294  -0.01396  -0.01690  -1.60597
   D16       -1.30562   0.00000   0.00203   0.01041   0.01244  -1.29318
   D17        1.78921  -0.00001   0.00286   0.01237   0.01523   1.80444
   D18        2.86294   0.00000   0.00271   0.01032   0.01304   2.87598
   D19       -0.32541  -0.00001   0.00354   0.01229   0.01583  -0.30959
   D20        0.77754  -0.00001   0.00255   0.01063   0.01318   0.79071
   D21       -2.41082  -0.00002   0.00337   0.01259   0.01597  -2.39486
   D22       -0.10018   0.00000   0.00180   0.00395   0.00575  -0.09443
   D23        3.08691   0.00000   0.00101   0.00203   0.00305   3.08995
   D24        0.11742  -0.00002  -0.00670  -0.01373  -0.02043   0.09699
   D25       -3.07187  -0.00002  -0.00582  -0.01168  -0.01750  -3.08937
   D26       -1.60385   0.00000  -0.00317   0.02175   0.02448  -1.57936
   D27        1.61695  -0.00003   0.00712  -0.01206  -0.01083   1.60611
   D28        0.94291   0.00032   0.00233   0.02066   0.02270   0.96561
   D29       -1.12054  -0.00008   0.00201   0.01535   0.01809  -1.10245
   D30        3.08202  -0.00010   0.00250   0.01843   0.02054   3.10256
   D31       -1.15191   0.00033   0.00221   0.01955   0.02157  -1.13034
   D32        3.06783  -0.00007   0.00190   0.01423   0.01695   3.08478
   D33        0.98720  -0.00009   0.00239   0.01732   0.01941   1.00661
   D34        3.05385   0.00037   0.00128   0.02251   0.02669   3.08055
   D35        0.99041  -0.00003   0.00097   0.01720   0.02208   1.01249
   D36       -1.09022  -0.00005   0.00145   0.02028   0.02453  -1.06569
   D37        0.27265   0.00085  -0.00237  -0.00307  -0.00601   0.26664
   D38       -1.79080   0.00045  -0.00269  -0.00838  -0.01062  -1.80142
   D39        2.41176   0.00043  -0.00220  -0.00530  -0.00817   2.40359
   D40        3.10402   0.00025   0.04796   0.09480   0.14444  -3.03473
   D41        1.17869   0.00069   0.04748   0.08431   0.13414   1.31284
   D42        0.23569   0.00015   0.08568   0.23830   0.31901   0.55470
   D43        0.41200  -0.00001   0.00753  -0.01795  -0.01127   0.40073
   D44        2.51219   0.00002   0.00724  -0.01833  -0.01045   2.50174
   D45       -1.71495   0.00018   0.00703  -0.01639  -0.00914  -1.72409
   D46        2.49316  -0.00011   0.00715  -0.02105  -0.01475   2.47841
   D47       -1.68983  -0.00009   0.00686  -0.02143  -0.01393  -1.70377
   D48        0.36621   0.00007   0.00665  -0.01949  -0.01262   0.35359
   D49       -0.04299  -0.00003   0.00241   0.04024   0.04701   0.00402
   D50        3.07220  -0.00011   0.00213   0.03684   0.04287   3.11507
   D51       -1.52334   0.00005   0.00296  -0.02148  -0.01203  -1.53537
   D52        1.42138   0.00038   0.00243   0.09886   0.10223   1.52361
   D53        1.86594  -0.00024  -0.00281   0.00155  -0.00039   1.86555
   D54       -1.24926  -0.00015  -0.00255   0.00492   0.00370  -1.24556
   D55       -0.23758  -0.00009  -0.00293  -0.00390  -0.00631  -0.24388
   D56        2.93041  -0.00001  -0.00266  -0.00054  -0.00221   2.92820
   D57       -2.32244  -0.00009  -0.00284  -0.00315  -0.00508  -2.32751
   D58        0.84555  -0.00001  -0.00257   0.00021  -0.00098   0.84457
   D59        3.10983   0.00004  -0.00145  -0.00104  -0.00222   3.10761
   D60       -0.05755  -0.00004  -0.00167  -0.00432  -0.00627  -0.06382
   D61        0.97579   0.00026   0.01867   0.04232   0.06283   1.03861
   D62        1.31359   0.00022   0.02112   0.05482   0.07709   1.39068
   D63       -1.94947  -0.00007   0.02254  -0.08428  -0.05833  -2.00781
   D64       -1.61168  -0.00011   0.02499  -0.07179  -0.04406  -1.65574
         Item               Value     Threshold  Converged?
 Maximum Force            0.000852     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.466948     0.001800     NO 
 RMS     Displacement     0.059610     0.001200     NO 
 Predicted change in Energy=-2.916332D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 08:03:20 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.865235   -1.106671   -1.163436
      2          6           0       -2.815496    0.200663   -0.370776
      3          1           0       -1.873587   -1.381541   -1.509171
      4          1           0       -3.517648   -0.988093   -2.023019
      5          1           0       -3.259485   -1.920905   -0.564276
      6          7           0       -2.212098    1.273260   -1.172828
      7          1           0       -2.611694    2.177612   -0.954346
      8          1           0       -2.383514    1.116237   -2.156001
      9          6           0       -1.978095    0.007268    0.885869
     10          1           0       -3.824530    0.481002   -0.071431
     11          8           0       -2.502829   -0.679523    1.872964
     12          1           0       -3.416696   -0.930941    1.732498
     13          8           0       -0.847437    0.422804    0.979348
     14          1           0        1.655022   -0.311672    1.407513
     15          6           0        2.617557   -0.193745    0.917662
     16          7           0        1.742934    1.755011   -0.323960
     17          1           0        3.259462    0.419608    1.541803
     18          1           0        1.824539    2.137748    0.607679
     19          8           0        0.471409   -0.121869   -1.650542
     20          6           0        2.449291    0.476424   -0.449118
     21          1           0        3.084896   -1.169313    0.830587
     22          6           0        1.619044   -0.404312   -1.367854
     23          1           0        2.107166    2.462890   -0.947190
     24          8           0        2.140745   -1.505852   -1.835947
     25          1           0        3.427773    0.621070   -0.905312
     26          1           0        3.057867   -1.641069   -1.591359
     27         29           0       -0.230595    1.645826   -0.783291
     28         17           0       -0.517650    3.833171   -0.755620
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529676   0.000000
     3  H    1.085565   2.164833   0.000000
     4  H    1.085627   2.153153   1.766856   0.000000
     5  H    1.085082   2.176148   1.761946   1.750634   0.000000
     6  N    2.467944   1.468959   2.697347   2.746088   3.416145
     7  H    3.300685   2.071332   3.676983   3.461864   4.167689
     8  H    2.481645   2.052295   2.630078   2.394191   3.539089
     9  C    2.495502   1.522432   2.770547   3.438401   2.731800
    10  H    2.152540   1.089196   3.056525   2.461933   2.516213
    11  O    3.087640   2.430403   3.511070   4.037791   2.837904
    12  H    2.953206   2.462870   3.618375   3.757308   2.505975
    13  O    3.316975   2.396963   3.240581   4.258505   3.700502
    14  H    5.260658   4.838422   4.701355   6.243605   5.534434
    15  C    5.935100   5.597651   5.241255   6.849769   6.302289
    16  N    5.489004   4.816375   4.931724   6.171316   6.212431
    17  H    6.867296   6.372676   6.237048   7.785807   7.239491
    18  H    5.971356   5.122460   5.526534   6.725356   6.610102
    19  O    3.512877   3.541973   2.665664   4.098983   4.282064
    20  C    5.591121   5.272585   4.823175   6.342423   6.192784
    21  H    6.275676   6.175332   5.486899   7.195102   6.539243
    22  C    4.543551   4.585336   3.629520   5.211108   5.171638
    23  H    6.124811   5.448167   5.562541   6.686197   6.940117
    24  O    5.066700   5.442723   4.029528   5.685110   5.563443
    25  H    6.530978   6.280197   5.699080   7.216478   7.162218
    26  H    5.962536   6.275204   4.938962   6.621941   6.406414
    27  Cu   3.829110   2.990046   3.520124   4.390805   4.684412
    28  Cl   5.484479   4.315474   5.440553   5.818150   6.376806
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012553   0.000000
     8  H    1.010281   1.619432   0.000000
     9  C    2.428112   2.915172   3.262997   0.000000
    10  H    2.107294   2.264729   2.612563   2.133112   0.000000
    11  O    3.629702   4.021039   4.412658   1.312015   2.621905
    12  H    3.840635   4.186915   4.514292   1.914834   2.326815
    13  O    2.686529   3.151368   3.559606   1.208220   3.157626
    14  H    4.911699   5.475379   5.572013   3.684206   5.730715
    15  C    5.463316   6.039272   6.014496   4.600156   6.552410
    16  N    4.073688   4.420267   4.559822   4.285364   5.716951
    17  H    6.167326   6.617537   6.782494   5.294551   7.265620
    18  H    4.495774   4.703368   5.137035   4.367649   5.926043
    19  O    3.061993   3.908685   3.152614   3.528474   4.616507
    20  C    4.784062   5.363102   5.165153   4.648015   6.285181
    21  H    6.167494   6.843904   6.636788   5.198199   7.160820
    22  C    4.186876   4.973577   4.353586   4.264749   5.665421
    23  H    4.485775   4.727481   4.841581   5.106814   6.315050
    24  O    5.206767   6.077071   5.238960   5.163589   6.530361
    25  H    5.683754   6.237017   5.964937   5.727870   7.301430
    26  H    6.036638   6.865276   6.126188   5.849324   7.360758
    27  Cu   2.053509   2.445748   2.607653   2.919713   3.844468
    28  Cl   3.098122   2.676824   3.581095   4.411906   4.758215
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958172   0.000000
    13  O    2.180366   3.000158   0.000000
    14  H    4.199963   5.119710   2.642931   0.000000
    15  C    5.231342   6.133484   3.519961   1.086432   0.000000
    16  N    5.364693   6.169694   3.191145   2.697574   2.470676
    17  H    5.875521   6.814061   4.145236   1.768341   1.085263
    18  H    5.316397   6.176780   3.196659   2.582272   2.482101
    19  O    4.644585   5.216983   2.992047   3.284610   3.347655
    20  C    5.590328   6.414821   3.593300   2.167726   1.531512
    21  H    5.705183   6.568177   4.245022   1.764349   1.085228
    22  C    5.250570   5.937019   3.503856   2.777146   2.502989
    23  H    6.251407   7.015117   4.074700   3.667050   3.285708
    24  O    6.000135   6.629439   4.535948   3.490275   3.087286
    25  H    6.677006   7.497569   4.676396   3.059708   2.154903
    26  H    6.621740   7.312473   5.110724   3.567702   2.929813
    27  Cu   4.198332   4.808343   2.232303   3.490985   3.793315
    28  Cl   5.587020   6.106714   3.840505   5.155519   5.370796
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.750314   0.000000
    18  H    1.010494   2.425612   0.000000
    19  O    2.626647   4.272880   3.469351   0.000000
    20  C    1.466079   2.150203   2.065703   2.390270   0.000000
    21  H    3.418407   1.749563   3.546101   3.752793   2.179470
    22  C    2.401612   3.440338   3.225993   1.215217   1.519567
    23  H    1.011027   3.420215   1.613448   3.138691   2.076336
    24  O    3.616294   4.045753   4.398535   2.176342   2.438835
    25  H    2.112457   2.461156   2.675782   3.138060   1.089249
    26  H    3.855996   3.755494   4.542721   3.000206   2.481704
    27  Cu   2.029217   4.369230   2.529894   2.090378   2.942951
    28  Cl   3.100858   5.585440   3.196701   4.173903   4.490482
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.750835   0.000000
    23  H    4.160450   2.938719   0.000000
    24  O    2.848699   1.305631   4.067177   0.000000
    25  H    2.517217   2.129990   2.266728   2.654491   0.000000
    26  H    2.467612   1.910427   4.261603   0.958759   2.392648
    27  Cu   4.639191   2.822401   2.481851   4.082207   3.801141
    28  Cl   6.365472   4.785035   2.967159   6.061298   5.089830
                   26         27         28
    26  H    0.000000
    27  Cu   4.719177   0.000000
    28  Cl   6.591668   2.206274   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.459645    1.828444    1.297147
      2          6           0       -2.553384    0.637187    0.342146
      3          1           0       -1.423357    2.043893    1.538273
      4          1           0       -2.995460    1.604373    2.214360
      5          1           0       -2.906101    2.719276    0.867613
      6          7           0       -1.880299   -0.538952    0.909151
      7          1           0       -2.331387   -1.401823    0.631233
      8          1           0       -1.915190   -0.511663    1.918460
      9          6           0       -1.884782    0.985936   -0.980406
     10          1           0       -3.600903    0.410366    0.148228
     11          8           0       -2.515655    1.803328   -1.789883
     12          1           0       -3.395146    2.044195   -1.495650
     13          8           0       -0.789033    0.573741   -1.279111
     14          1           0        1.654771    1.330239   -1.942899
     15          6           0        2.669941    1.137612   -1.607250
     16          7           0        1.911582   -0.948499   -0.522229
     17          1           0        3.205351    0.605174   -2.386764
     18          1           0        1.857786   -1.205315   -1.498062
     19          8           0        0.882164    0.750263    1.196427
     20          6           0        2.665063    0.294192   -0.328912
     21          1           0        3.172781    2.087714   -1.458333
     22          6           0        1.989874    1.054727    0.800153
     23          1           0        2.334574   -1.736772   -0.051189
     24          8           0        2.600754    2.078586    1.332328
     25          1           0        3.690794    0.079364   -0.031948
     26          1           0        3.480870    2.234679    0.985555
     27         29           0        0.020402   -0.878916    0.210109
     28         17           0       -0.331074   -3.039935   -0.062109
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5651104      0.4554915      0.3353163
 Leave Link  202 at Sat Jul 24 08:03:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1596.7991199294 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 08:03:20 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.74D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.65D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 08:03:23 2021, MaxMem=  4294967296 cpu:        32.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 08:03:23 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999820   -0.018930   -0.001224    0.000678 Ang=  -2.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04993117714    
 Leave Link  401 at Sat Jul 24 08:03:29 2021, MaxMem=  4294967296 cpu:        78.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.48039321685    
 DIIS: error= 5.06D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48039321685     IErMin= 1 ErrMin= 5.06D-03
 ErrMax= 5.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-02 BMatP= 4.98D-02
 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.455 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.40D-03 MaxDP=8.46D-01              OVMax= 2.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.87D-03    CP:  9.36D-01
 E= -2747.49059150924     Delta-E=       -0.010198292385 Rises=F Damp=F
 DIIS: error= 4.14D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49059150924     IErMin= 2 ErrMin= 4.14D-04
 ErrMax= 4.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-04 BMatP= 4.98D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03
 Coeff-Com: -0.570D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.567D-01 0.106D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.20D-03 MaxDP=1.89D-01 DE=-1.02D-02 OVMax= 6.72D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.39D-04    CP:  9.25D-01  1.06D+00
 E= -2747.49102221690     Delta-E=       -0.000430707659 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49102221690     IErMin= 3 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 7.57D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.252D-01 0.303D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.252D-01 0.303D+00 0.722D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.01D-04 MaxDP=4.74D-02 DE=-4.31D-04 OVMax= 2.01D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.51D-04    CP:  9.23D-01  1.09D+00  1.27D+00
 E= -2747.49107023834     Delta-E=       -0.000048021440 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49107023834     IErMin= 4 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 2.20D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.341D-03-0.948D-01 0.443D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.341D-03-0.946D-01 0.442D+00 0.653D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.20D-02 DE=-4.80D-05 OVMax= 2.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  9.23D-01  1.09D+00  1.28D+00  6.16D-01
 E= -2747.49110756776     Delta-E=       -0.000037329425 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49110756776     IErMin= 5 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.177D-02-0.619D-01 0.114D+00 0.260D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.177D-02-0.618D-01 0.114D+00 0.260D+00 0.687D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.50D-02 DE=-3.73D-05 OVMax= 1.47D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.01D-05    CP:  9.22D-01  1.09D+00  1.31D+00  6.99D-01  1.13D+00
 E= -2747.49112259100     Delta-E=       -0.000015023234 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49112259100     IErMin= 6 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.64D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com:  0.704D-03 0.183D-01-0.146D+00-0.192D+00 0.229D+00 0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.703D-03 0.183D-01-0.146D+00-0.192D+00 0.229D+00 0.109D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=2.23D-02 DE=-1.50D-05 OVMax= 2.51D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  9.21D-01  1.09D+00  1.26D+00  6.11D-01  1.76D+00
                    CP:  2.00D+00
 E= -2747.49114407261     Delta-E=       -0.000021481612 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49114407261     IErMin= 7 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 1.03D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com: -0.132D-02 0.773D-01-0.220D+00-0.401D+00-0.512D+00 0.719D+00
 Coeff-Com:  0.134D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.132D-02 0.772D-01-0.220D+00-0.401D+00-0.511D+00 0.718D+00
 Coeff:      0.134D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=3.34D-02 DE=-2.15D-05 OVMax= 4.59D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.85D-05    CP:  9.20D-01  1.09D+00  1.16D+00  5.93D-01  2.67D+00
                    CP:  3.00D+00  2.76D+00
 E= -2747.49117393826     Delta-E=       -0.000029865649 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49117393826     IErMin= 8 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 7.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com: -0.903D-03 0.914D-02 0.419D-01 0.325D-01-0.319D+00-0.625D+00
 Coeff-Com:  0.353D+00 0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.902D-03 0.913D-02 0.419D-01 0.325D-01-0.318D+00-0.624D+00
 Coeff:      0.352D+00 0.151D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.72D-04 MaxDP=4.19D-02 DE=-2.99D-05 OVMax= 5.18D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  9.18D-01  1.10D+00  1.02D+00  5.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49119508197     Delta-E=       -0.000021143709 Rises=F Damp=F
 DIIS: error= 6.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49119508197     IErMin= 9 ErrMin= 6.29D-05
 ErrMax= 6.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 3.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-03-0.447D-01 0.157D+00 0.274D+00 0.144D+00-0.790D+00
 Coeff-Com: -0.665D+00 0.828D+00 0.110D+01
 Coeff:      0.348D-03-0.447D-01 0.157D+00 0.274D+00 0.144D+00-0.790D+00
 Coeff:     -0.665D+00 0.828D+00 0.110D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=3.16D-02 DE=-2.11D-05 OVMax= 3.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.86D-05    CP:  9.16D-01  1.11D+00  9.11D-01  5.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00
 E= -2747.49120240027     Delta-E=       -0.000007318298 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49120240027     IErMin=10 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-03-0.166D-01 0.392D-01 0.833D-01 0.103D+00-0.106D+00
 Coeff-Com: -0.296D+00-0.520D-01 0.351D+00 0.893D+00
 Coeff:      0.308D-03-0.166D-01 0.392D-01 0.833D-01 0.103D+00-0.106D+00
 Coeff:     -0.296D+00-0.520D-01 0.351D+00 0.893D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.39D-05 MaxDP=7.43D-03 DE=-7.32D-06 OVMax= 1.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.16D-01  1.11D+00  8.87D-01  5.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.29D+00
 E= -2747.49120302883     Delta-E=       -0.000000628566 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49120302883     IErMin=11 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 2.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04 0.646D-02-0.271D-01-0.380D-01-0.283D-01 0.170D+00
 Coeff-Com:  0.662D-01-0.167D+00-0.180D+00 0.173D+00 0.102D+01
 Coeff:     -0.185D-04 0.646D-02-0.271D-01-0.380D-01-0.283D-01 0.170D+00
 Coeff:      0.662D-01-0.167D+00-0.180D+00 0.173D+00 0.102D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=3.54D-03 DE=-6.29D-07 OVMax= 3.15D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  9.15D-01  1.11D+00  8.84D-01  5.18D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.40D+00
                    CP:  1.64D+00
 E= -2747.49120316266     Delta-E=       -0.000000133832 Rises=F Damp=F
 DIIS: error= 7.62D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49120316266     IErMin=12 ErrMin= 7.62D-06
 ErrMax= 7.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 7.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-04 0.291D-02-0.678D-02-0.112D-01-0.278D-01 0.256D-01
 Coeff-Com:  0.405D-01 0.248D-01-0.619D-01-0.164D+00-0.121D-01 0.119D+01
 Coeff:     -0.600D-04 0.291D-02-0.678D-02-0.112D-01-0.278D-01 0.256D-01
 Coeff:      0.405D-01 0.248D-01-0.619D-01-0.164D+00-0.121D-01 0.119D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.40D-06 MaxDP=8.70D-04 DE=-1.34D-07 OVMax= 1.68D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  9.15D-01  1.11D+00  8.85D-01  5.24D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.43D+00
                    CP:  1.77D+00  1.26D+00
 E= -2747.49120323439     Delta-E=       -0.000000071728 Rises=F Damp=F
 DIIS: error= 6.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49120323439     IErMin=13 ErrMin= 6.40D-06
 ErrMax= 6.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 3.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.326D-02 0.134D-01 0.189D-01 0.157D-01-0.861D-01
 Coeff-Com: -0.326D-01 0.823D-01 0.915D-01-0.865D-01-0.544D+00-0.347D-01
 Coeff-Com:  0.156D+01
 Coeff:      0.109D-04-0.326D-02 0.134D-01 0.189D-01 0.157D-01-0.861D-01
 Coeff:     -0.326D-01 0.823D-01 0.915D-01-0.865D-01-0.544D+00-0.347D-01
 Coeff:      0.156D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=7.97D-04 DE=-7.17D-08 OVMax= 2.31D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.15D-01  1.11D+00  8.84D-01  5.30D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.46D+00
                    CP:  1.77D+00  1.55D+00  2.08D+00
 E= -2747.49120331031     Delta-E=       -0.000000075921 Rises=F Damp=F
 DIIS: error= 4.46D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49120331031     IErMin=14 ErrMin= 4.46D-06
 ErrMax= 4.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-04-0.425D-02 0.140D-01 0.190D-01 0.361D-01-0.813D-01
 Coeff-Com: -0.441D-01 0.292D-01 0.108D+00 0.639D-01-0.366D+00-0.102D+01
 Coeff-Com:  0.109D+01 0.115D+01
 Coeff:      0.509D-04-0.425D-02 0.140D-01 0.190D-01 0.361D-01-0.813D-01
 Coeff:     -0.441D-01 0.292D-01 0.108D+00 0.639D-01-0.366D+00-0.102D+01
 Coeff:      0.109D+01 0.115D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.31D-06 MaxDP=7.14D-04 DE=-7.59D-08 OVMax= 2.77D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.15D-01  1.11D+00  8.83D-01  5.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.48D+00
                    CP:  1.78D+00  1.79D+00  3.00D+00  2.04D+00
 E= -2747.49120336870     Delta-E=       -0.000000058382 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49120336870     IErMin=15 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05 0.864D-03-0.398D-02-0.803D-02 0.598D-02 0.225D-01
 Coeff-Com:  0.160D-01-0.475D-01-0.267D-01 0.601D-01 0.233D+00-0.293D+00
 Coeff-Com: -0.626D+00 0.407D+00 0.126D+01
 Coeff:      0.582D-05 0.864D-03-0.398D-02-0.803D-02 0.598D-02 0.225D-01
 Coeff:      0.160D-01-0.475D-01-0.267D-01 0.601D-01 0.233D+00-0.293D+00
 Coeff:     -0.626D+00 0.407D+00 0.126D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.51D-06 MaxDP=5.15D-04 DE=-5.84D-08 OVMax= 2.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.15D-01  1.11D+00  8.83D-01  5.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.50D+00
                    CP:  1.82D+00  1.95D+00  3.00D+00  2.68D+00  2.08D+00
 E= -2747.49120338981     Delta-E=       -0.000000021119 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49120338981     IErMin=16 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 5.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.146D-02-0.502D-02-0.854D-02-0.617D-02 0.260D-01
 Coeff-Com:  0.207D-01-0.252D-01-0.377D-01 0.398D-02 0.193D+00 0.184D+00
 Coeff-Com: -0.541D+00-0.189D+00 0.439D+00 0.945D+00
 Coeff:     -0.115D-04 0.146D-02-0.502D-02-0.854D-02-0.617D-02 0.260D-01
 Coeff:      0.207D-01-0.252D-01-0.377D-01 0.398D-02 0.193D+00 0.184D+00
 Coeff:     -0.541D+00-0.189D+00 0.439D+00 0.945D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.62D-04 DE=-2.11D-08 OVMax= 8.24D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.35D-07    CP:  9.15D-01  1.11D+00  8.82D-01  5.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.51D+00
                    CP:  1.83D+00  1.94D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.24D+00
 E= -2747.49120339285     Delta-E=       -0.000000003032 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49120339285     IErMin=17 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-05 0.250D-03-0.549D-03-0.110D-02-0.240D-02 0.110D-02
 Coeff-Com:  0.412D-02 0.250D-02-0.513D-02-0.128D-01 0.123D-01 0.131D+00
 Coeff-Com: -0.298D-01-0.162D+00-0.172D+00 0.284D+00 0.951D+00
 Coeff:     -0.451D-05 0.250D-03-0.549D-03-0.110D-02-0.240D-02 0.110D-02
 Coeff:      0.412D-02 0.250D-02-0.513D-02-0.128D-01 0.123D-01 0.131D+00
 Coeff:     -0.298D-01-0.162D+00-0.172D+00 0.284D+00 0.951D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=9.25D-07 MaxDP=1.33D-04 DE=-3.03D-09 OVMax= 3.32D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  9.15D-01  1.11D+00  8.81D-01  5.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.52D+00
                    CP:  1.85D+00  1.93D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.30D+00  1.78D+00
 E= -2747.49120339345     Delta-E=       -0.000000000603 Rises=F Damp=F
 DIIS: error= 4.64D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49120339345     IErMin=18 ErrMin= 4.64D-07
 ErrMax= 4.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 4.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-05-0.270D-03 0.100D-02 0.143D-02 0.160D-02-0.594D-02
 Coeff-Com: -0.308D-02 0.502D-02 0.717D-02-0.351D-02-0.388D-01-0.223D-01
 Coeff-Com:  0.110D+00 0.254D-01-0.118D+00-0.186D+00 0.122D+00 0.110D+01
 Coeff:      0.187D-05-0.270D-03 0.100D-02 0.143D-02 0.160D-02-0.594D-02
 Coeff:     -0.308D-02 0.502D-02 0.717D-02-0.351D-02-0.388D-01-0.223D-01
 Coeff:      0.110D+00 0.254D-01-0.118D+00-0.186D+00 0.122D+00 0.110D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.06D-07 MaxDP=5.98D-05 DE=-6.03D-10 OVMax= 1.77D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.15D-01  1.11D+00  8.81D-01  5.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.52D+00
                    CP:  1.87D+00  1.93D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.33D+00  2.26D+00  1.44D+00
 E= -2747.49120339360     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49120339360     IErMin=19 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D-06-0.687D-04 0.191D-03 0.333D-03 0.608D-03-0.621D-03
 Coeff-Com: -0.108D-02-0.248D-04 0.146D-02 0.177D-02-0.742D-02-0.285D-01
 Coeff-Com:  0.173D-01 0.376D-01 0.263D-01-0.816D-01-0.191D+00 0.111D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.962D-06-0.687D-04 0.191D-03 0.333D-03 0.608D-03-0.621D-03
 Coeff:     -0.108D-02-0.248D-04 0.146D-02 0.177D-02-0.742D-02-0.285D-01
 Coeff:      0.173D-01 0.376D-01 0.263D-01-0.816D-01-0.191D+00 0.111D+00
 Coeff:      0.111D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.95D-05 DE=-1.49D-10 OVMax= 1.14D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.61D-08    CP:  9.15D-01  1.11D+00  8.81D-01  5.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.52D+00
                    CP:  1.88D+00  1.94D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.34D+00  2.40D+00  1.56D+00  1.51D+00
 E= -2747.49120339372     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49120339372     IErMin=20 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 5.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05 0.244D-03-0.924D-03-0.120D-02-0.176D-02 0.586D-02
 Coeff-Com:  0.233D-02-0.434D-02-0.653D-02 0.370D-02 0.353D-01 0.214D-01
 Coeff-Com: -0.102D+00-0.268D-01 0.111D+00 0.177D+00-0.947D-01-0.109D+01
 Coeff-Com: -0.767D-01 0.205D+01
 Coeff:     -0.159D-05 0.244D-03-0.924D-03-0.120D-02-0.176D-02 0.586D-02
 Coeff:      0.233D-02-0.434D-02-0.653D-02 0.370D-02 0.353D-01 0.214D-01
 Coeff:     -0.102D+00-0.268D-01 0.111D+00 0.177D+00-0.947D-01-0.109D+01
 Coeff:     -0.767D-01 0.205D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.64D-05 DE=-1.19D-10 OVMax= 2.27D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49120339435     Delta-E=       -0.000000000628 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49120339435     IErMin=20 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 3.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-04 0.119D-03 0.211D-03-0.410D-04-0.789D-03-0.272D-03
 Coeff-Com:  0.786D-03 0.795D-03-0.440D-03-0.162D-02 0.135D-01 0.882D-02
 Coeff-Com: -0.188D-01-0.442D-01 0.164D-01 0.154D+00 0.110D+00-0.831D+00
 Coeff-Com: -0.370D+00 0.196D+01
 Coeff:     -0.328D-04 0.119D-03 0.211D-03-0.410D-04-0.789D-03-0.272D-03
 Coeff:      0.786D-03 0.795D-03-0.440D-03-0.162D-02 0.135D-01 0.882D-02
 Coeff:     -0.188D-01-0.442D-01 0.164D-01 0.154D+00 0.110D+00-0.831D+00
 Coeff:     -0.370D+00 0.196D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.40D-07 MaxDP=6.54D-05 DE=-6.28D-10 OVMax= 2.53D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.00D+00
 E= -2747.49120339439     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 4.97D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49120339439     IErMin=20 ErrMin= 4.97D-08
 ErrMax= 4.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04 0.667D-05-0.148D-04-0.461D-03 0.192D-03 0.491D-03
 Coeff-Com:  0.294D-03-0.122D-02-0.333D-02 0.623D-02 0.134D-01-0.618D-02
 Coeff-Com: -0.346D-01-0.160D-01 0.846D-01 0.237D+00-0.329D+00-0.563D+00
 Coeff-Com:  0.794D+00 0.818D+00
 Coeff:      0.307D-04 0.667D-05-0.148D-04-0.461D-03 0.192D-03 0.491D-03
 Coeff:      0.294D-03-0.122D-02-0.333D-02 0.623D-02 0.134D-01-0.618D-02
 Coeff:     -0.346D-01-0.160D-01 0.846D-01 0.237D+00-0.329D+00-0.563D+00
 Coeff:      0.794D+00 0.818D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.04D-05 DE=-4.73D-11 OVMax= 6.69D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.30D-08    CP:  1.00D+00  1.36D+00
 E= -2747.49120339446     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49120339446     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-13 BMatP= 3.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.421D-04-0.359D-04 0.408D-04 0.403D-04 0.238D-04
 Coeff-Com: -0.309D-03-0.145D-02-0.244D-02 0.388D-02 0.411D-02-0.729D-03
 Coeff-Com: -0.122D-01-0.141D-01 0.619D-01 0.133D+00-0.107D+00-0.307D+00
 Coeff-Com:  0.293D+00 0.950D+00
 Coeff:     -0.136D-04 0.421D-04-0.359D-04 0.408D-04 0.403D-04 0.238D-04
 Coeff:     -0.309D-03-0.145D-02-0.244D-02 0.388D-02 0.411D-02-0.729D-03
 Coeff:     -0.122D-01-0.141D-01 0.619D-01 0.133D+00-0.107D+00-0.307D+00
 Coeff:      0.293D+00 0.950D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=7.63D-08 MaxDP=9.00D-06 DE=-6.64D-11 OVMax= 2.42D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.54D+00  1.60D+00
 E= -2747.49120339439     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 6.23D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49120339446     IErMin=20 ErrMin= 6.23D-09
 ErrMax= 6.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-14 BMatP= 7.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05 0.299D-04-0.232D-04-0.114D-04 0.260D-05 0.847D-04
 Coeff-Com: -0.129D-03-0.138D-02-0.651D-04 0.163D-02 0.293D-02-0.147D-02
 Coeff-Com: -0.999D-02-0.827D-02 0.504D-01 0.332D-01-0.116D+00-0.533D-01
 Coeff-Com:  0.960D-01 0.101D+01
 Coeff:     -0.155D-05 0.299D-04-0.232D-04-0.114D-04 0.260D-05 0.847D-04
 Coeff:     -0.129D-03-0.138D-02-0.651D-04 0.163D-02 0.293D-02-0.147D-02
 Coeff:     -0.999D-02-0.827D-02 0.504D-01 0.332D-01-0.116D+00-0.533D-01
 Coeff:      0.960D-01 0.101D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=2.66D-06 DE= 7.55D-11 OVMax= 3.67D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.07D-09    CP:  1.00D+00  1.57D+00  1.70D+00  1.38D+00
 E= -2747.49120339440     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.89D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49120339446     IErMin=20 ErrMin= 5.89D-09
 ErrMax= 5.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-14 BMatP= 9.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04-0.308D-04-0.383D-04-0.169D-05 0.156D-03 0.376D-03
 Coeff-Com:  0.139D-03-0.940D-03-0.502D-03 0.792D-03 0.211D-02 0.868D-03
 Coeff-Com: -0.150D-01-0.222D-01 0.291D-01 0.540D-01-0.735D-01-0.206D+00
 Coeff-Com:  0.116D+00 0.111D+01
 Coeff:      0.319D-04-0.308D-04-0.383D-04-0.169D-05 0.156D-03 0.376D-03
 Coeff:      0.139D-03-0.940D-03-0.502D-03 0.792D-03 0.211D-02 0.868D-03
 Coeff:     -0.150D-01-0.222D-01 0.291D-01 0.540D-01-0.735D-01-0.206D+00
 Coeff:      0.116D+00 0.111D+01
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.37D-09 MaxDP=7.06D-07 DE=-1.27D-11 OVMax= 1.33D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49120339     A.U. after   25 cycles
            NFock= 25  Conv=0.54D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739272437898D+03 PE=-9.701453161568D+03 EE= 2.617890400346D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 08:07:06 2021, MaxMem=  4294967296 cpu:      3472.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17646408D+03


 **** Warning!!: The largest beta MO coefficient is  0.18103306D+03

 Leave Link  801 at Sat Jul 24 08:07:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 08:07:08 2021, MaxMem=  4294967296 cpu:        28.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 08:07:08 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 08:11:43 2021, MaxMem=  4294967296 cpu:      4331.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.18D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.56D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-01 2.29D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.42D-03 6.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.25D-05 1.30D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.77D-07 6.04D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.52D-09 7.05D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.03D-11 7.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-13 5.34D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.04D-15 6.68D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.34D-16 2.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 08:29:57 2021, MaxMem=  4294967296 cpu:     17471.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 08:29:58 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 08:29:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 08:33:43 2021, MaxMem=  4294967296 cpu:      3579.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.99978831D-01 2.47797503D+00 3.35359987D-01
 Polarizability= 1.34292172D+02 9.65957785D-01 1.28358733D+02
                -5.72612691D+00 1.64129741D+00 1.04415410D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009197   -0.000038130    0.000006772
      2        6           0.000062140    0.000034151   -0.000014658
      3        1          -0.000034763    0.000020918   -0.000004313
      4        1           0.000000818    0.000003604    0.000000709
      5        1          -0.000020055   -0.000003774    0.000004089
      6        7          -0.000122918    0.000144803   -0.000093257
      7        1          -0.000063299   -0.000069811    0.000007257
      8        1           0.000023632   -0.000014481   -0.000002716
      9        6          -0.000147020   -0.000005416   -0.000041760
     10        1           0.000000666   -0.000007720    0.000013210
     11        8           0.000015650   -0.000007973    0.000037369
     12        1          -0.000001068    0.000007758   -0.000007420
     13        8          -0.000094686   -0.000144409    0.000084397
     14        1           0.000399451   -0.000029905   -0.000303217
     15        6          -0.000341699    0.000298206   -0.000334420
     16        7           0.002326110    0.001535493    0.000477741
     17        1          -0.000066610    0.000045661    0.000084027
     18        1           0.000235364   -0.000009432    0.000171418
     19        8           0.000655937   -0.000995974   -0.000728106
     20        6           0.000337519   -0.000721614    0.000373083
     21        1          -0.000162225   -0.000052025   -0.000107615
     22        6          -0.000857370    0.000301461    0.000213246
     23        1           0.000652913    0.000076337    0.000066141
     24        8          -0.000154540    0.000189001    0.000050562
     25        1          -0.000078258    0.000155472    0.000002173
     26        1           0.000005442   -0.000005949    0.000018739
     27       29          -0.002788609   -0.000713182    0.000297300
     28       17           0.000208281    0.000006928   -0.000270753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002788609 RMS     0.000505313
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 08:33:43 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003053936 RMS     0.000573963
 Search for a local minimum.
 Step number  31 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57396D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.33D-04 DEPred=-2.92D-04 R= 7.98D-01
 TightC=F SS=  1.41D+00  RLast= 6.39D-01 DXNew= 1.7007D+00 1.9167D+00
 Trust test= 7.98D-01 RLast= 6.39D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00087   0.00178   0.00235   0.00272   0.00285
     Eigenvalues ---    0.00341   0.00510   0.00621   0.01238   0.01306
     Eigenvalues ---    0.01704   0.02293   0.02707   0.02743   0.03008
     Eigenvalues ---    0.03133   0.03664   0.03916   0.04270   0.04535
     Eigenvalues ---    0.04543   0.04765   0.04929   0.05227   0.05265
     Eigenvalues ---    0.05536   0.05792   0.05850   0.05978   0.06556
     Eigenvalues ---    0.07154   0.08681   0.09644   0.10390   0.13194
     Eigenvalues ---    0.13786   0.14098   0.16059   0.16332   0.16511
     Eigenvalues ---    0.16567   0.16735   0.17024   0.17490   0.19183
     Eigenvalues ---    0.20417   0.20588   0.20946   0.22247   0.22687
     Eigenvalues ---    0.26998   0.27392   0.29203   0.31431   0.31941
     Eigenvalues ---    0.34674   0.34967   0.35034   0.36176   0.36229
     Eigenvalues ---    0.36288   0.36706   0.36885   0.37324   0.40072
     Eigenvalues ---    0.43531   0.45023   0.47463   0.47472   0.47821
     Eigenvalues ---    0.48131   0.50946   0.52747   0.56271   0.56422
     Eigenvalues ---    0.87714   0.90855   2.77578
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30
 RFO step:  Lambda=-8.30057396D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.1185009520D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82916    0.17084
 Iteration  1 RMS(Cart)=  0.01300636 RMS(Int)=  0.00030160
 Iteration  2 RMS(Cart)=  0.00018707 RMS(Int)=  0.00027614
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00027614
 ITry= 1 IFail=0 DXMaxC= 7.03D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89067   0.00001  -0.00003   0.00010   0.00007   2.89074
    R2        2.05142  -0.00004  -0.00002   0.00004   0.00002   2.05144
    R3        2.05154   0.00000   0.00002  -0.00005  -0.00003   2.05150
    R4        2.05051   0.00001   0.00000   0.00002   0.00002   2.05053
    R5        2.77593   0.00003   0.00018  -0.00036  -0.00018   2.77575
    R6        2.87698   0.00015   0.00006  -0.00038  -0.00032   2.87666
    R7        2.05828   0.00000  -0.00001  -0.00002  -0.00003   2.05826
    R8        1.91345  -0.00004   0.00005  -0.00025  -0.00020   1.91324
    R9        1.90915   0.00000  -0.00001   0.00005   0.00004   1.90919
   R10        2.47935   0.00002   0.00023  -0.00084  -0.00061   2.47874
   R11        2.28320   0.00024  -0.00026   0.00088   0.00062   2.28382
   R12        1.81068   0.00000  -0.00003   0.00008   0.00005   1.81074
   R13        4.21844   0.00014   0.00488  -0.01661  -0.01173   4.20671
   R14        2.05306  -0.00016  -0.00008  -0.00105  -0.00120   2.05186
   R15        9.74252  -0.00030  -0.06422   0.06308  -0.00125   9.74126
   R16        2.05085   0.00003  -0.00002   0.00008   0.00007   2.05092
   R17        2.89414  -0.00062  -0.00039  -0.00200  -0.00274   2.89140
   R18        2.05078  -0.00001   0.00001  -0.00004  -0.00003   2.05075
   R19       10.14933   0.00070  -0.03902   0.04047   0.00178  10.15112
   R20        1.90956   0.00017   0.00003   0.00003   0.00006   1.90962
   R21        2.77049  -0.00009  -0.00020   0.00106   0.00086   2.77135
   R22        1.91056   0.00025  -0.00005   0.00029   0.00023   1.91080
   R23        2.29643   0.00054   0.00010  -0.00142  -0.00141   2.29501
   R24        3.95024   0.00030  -0.00372   0.01878   0.01506   3.96531
   R25        2.87157   0.00159  -0.00022   0.00099   0.00067   2.87224
   R26        2.05838  -0.00005   0.00003  -0.00009  -0.00006   2.05832
   R27        2.46728  -0.00024  -0.00021   0.00086   0.00065   2.46793
   R28        1.81179   0.00001   0.00003  -0.00008  -0.00005   1.81174
   R29        4.16925   0.00037  -0.00014  -0.00165  -0.00194   4.16731
    A1        1.93022   0.00000  -0.00002   0.00002   0.00000   1.93021
    A2        1.91398  -0.00001   0.00009  -0.00031  -0.00022   1.91376
    A3        1.94658   0.00000  -0.00012   0.00024   0.00012   1.94670
    A4        1.90123   0.00000   0.00005   0.00001   0.00006   1.90129
    A5        1.89416   0.00001  -0.00001   0.00004   0.00003   1.89420
    A6        1.87635   0.00000   0.00001  -0.00001   0.00001   1.87636
    A7        1.93314   0.00000  -0.00008   0.00047   0.00039   1.93353
    A8        1.91457  -0.00009  -0.00022   0.00047   0.00025   1.91482
    A9        1.90950   0.00002  -0.00004   0.00013   0.00009   1.90959
   A10        1.89388   0.00020   0.00054  -0.00161  -0.00107   1.89281
   A11        1.92054  -0.00008  -0.00028   0.00062   0.00034   1.92088
   A12        1.89168  -0.00004   0.00009  -0.00009  -0.00001   1.89167
   A13        1.95221  -0.00012  -0.00073   0.00143   0.00070   1.95291
   A14        1.92641   0.00002  -0.00055   0.00168   0.00113   1.92754
   A15        1.85651   0.00003   0.00045  -0.00093  -0.00048   1.85603
   A16        2.05727  -0.00020  -0.00038   0.00148   0.00110   2.05837
   A17        2.13519   0.00046   0.00020  -0.00084  -0.00064   2.13455
   A18        2.08989  -0.00026   0.00017  -0.00060  -0.00043   2.08946
   A19        1.99162  -0.00002  -0.00005   0.00009   0.00004   1.99166
   A20        1.96700   0.00042  -0.00083   0.00261   0.00179   1.96879
   A21        1.90293  -0.00010   0.00016  -0.00051  -0.00042   1.90252
   A22        1.93108   0.00057  -0.00059  -0.00032  -0.00108   1.93000
   A23        1.89666   0.00024  -0.00062  -0.00152  -0.00256   1.89410
   A24        1.90808  -0.00035  -0.00003   0.00192   0.00215   1.91023
   A25        1.87495   0.00013   0.00034   0.00122   0.00178   1.87674
   A26        1.67167   0.00090  -0.00113   0.01010   0.00906   1.68072
   A27        1.94881  -0.00049   0.00076  -0.00076   0.00017   1.94898
   A28        0.83622   0.00021   0.01275  -0.01715  -0.00435   0.83187
   A29        2.69149  -0.00096   0.00580  -0.01622  -0.00939   2.68210
   A30        1.94994  -0.00028   0.00064  -0.00247  -0.00183   1.94811
   A31        1.84839   0.00014   0.00008   0.00087   0.00095   1.84934
   A32        1.96538  -0.00063   0.00007  -0.00096  -0.00089   1.96448
   A33        2.00114  -0.00072   0.00060  -0.00124   0.00026   2.00140
   A34        1.93732  -0.00080  -0.00084  -0.00026  -0.00114   1.93618
   A35        1.92408  -0.00012   0.00053  -0.00371  -0.00346   1.92062
   A36        1.91047   0.00032   0.00048   0.00114   0.00179   1.91226
   A37        1.86905   0.00167  -0.00048   0.00376   0.00353   1.87258
   A38        1.93130  -0.00104   0.00048  -0.00123  -0.00082   1.93049
   A39        1.89079   0.00000  -0.00017   0.00029   0.00008   1.89087
   A40        2.11990   0.00164   0.00019   0.00424   0.00496   2.12486
   A41        2.08294  -0.00090  -0.00032  -0.00093  -0.00152   2.08142
   A42        2.07995  -0.00074   0.00015  -0.00336  -0.00346   2.07649
   A43        1.99298  -0.00001  -0.00007   0.00003  -0.00004   1.99294
   A44        1.52787   0.00030  -0.00279   0.00407   0.00155   1.52942
   A45        2.09130   0.00026  -0.01576   0.04496   0.02944   2.12074
   A46        2.66220  -0.00058   0.01752  -0.04836  -0.03105   2.63115
   A47        0.56117   0.00048   0.01211  -0.02082  -0.00786   0.55331
   A48        0.61739   0.00037   0.00775  -0.01042  -0.00180   0.61559
    D1        0.97815   0.00008   0.00046  -0.00087  -0.00041   0.97774
    D2       -1.11204  -0.00010  -0.00002   0.00053   0.00051  -1.11152
    D3        3.09822  -0.00001   0.00003   0.00029   0.00032   3.09854
    D4       -1.11892   0.00009   0.00035  -0.00070  -0.00035  -1.11927
    D5        3.07407  -0.00009  -0.00013   0.00070   0.00057   3.07465
    D6        1.00115   0.00000  -0.00008   0.00046   0.00038   1.00153
    D7        3.08781   0.00010   0.00036  -0.00065  -0.00029   3.08752
    D8        0.99762  -0.00008  -0.00012   0.00076   0.00063   0.99825
    D9       -1.07531   0.00001  -0.00007   0.00051   0.00044  -1.07487
   D10        2.57093  -0.00005   0.00234  -0.01051  -0.00817   2.56277
   D11        0.50758  -0.00002   0.00260  -0.01136  -0.00876   0.49882
   D12       -1.60971  -0.00004   0.00237  -0.01068  -0.00831  -1.61802
   D13        2.61012  -0.00001   0.00262  -0.01152  -0.00890   2.60123
   D14        0.45738  -0.00002   0.00263  -0.01139  -0.00876   0.44862
   D15       -1.60597   0.00001   0.00289  -0.01224  -0.00935  -1.61532
   D16       -1.29318  -0.00001  -0.00213   0.00405   0.00192  -1.29126
   D17        1.80444  -0.00001  -0.00260   0.00508   0.00248   1.80691
   D18        2.87598  -0.00007  -0.00223   0.00419   0.00196   2.87794
   D19       -0.30959  -0.00007  -0.00270   0.00522   0.00251  -0.30707
   D20        0.79071  -0.00006  -0.00225   0.00442   0.00217   0.79288
   D21       -2.39486  -0.00005  -0.00273   0.00545   0.00272  -2.39213
   D22       -0.09443   0.00001  -0.00098   0.00224   0.00126  -0.09318
   D23        3.08995  -0.00002  -0.00052   0.00125   0.00073   3.09068
   D24        0.09699  -0.00013   0.00349  -0.00479  -0.00130   0.09570
   D25       -3.08937  -0.00012   0.00299  -0.00369  -0.00070  -3.09007
   D26       -1.57936  -0.00028  -0.00418   0.00014  -0.00497  -1.58433
   D27        1.60611   0.00001   0.00185  -0.00539  -0.00262   1.60350
   D28        0.96561   0.00131  -0.00388   0.00402   0.00017   0.96578
   D29       -1.10245  -0.00019  -0.00309   0.00188  -0.00130  -1.10374
   D30        3.10256  -0.00031  -0.00351   0.00307  -0.00040   3.10217
   D31       -1.13034   0.00130  -0.00368   0.00363  -0.00001  -1.13035
   D32        3.08478  -0.00019  -0.00290   0.00149  -0.00148   3.08330
   D33        1.00661  -0.00032  -0.00332   0.00268  -0.00058   1.00603
   D34        3.08055   0.00167  -0.00456   0.00135  -0.00372   3.07683
   D35        1.01249   0.00018  -0.00377  -0.00080  -0.00519   1.00730
   D36       -1.06569   0.00005  -0.00419   0.00040  -0.00429  -1.06997
   D37        0.26664   0.00305   0.00103   0.00749   0.00873   0.27537
   D38       -1.80142   0.00156   0.00181   0.00534   0.00726  -1.79416
   D39        2.40359   0.00143   0.00140   0.00654   0.00816   2.41176
   D40       -3.03473  -0.00024  -0.02468   0.05918   0.03419  -3.00054
   D41        1.31284   0.00112  -0.02292   0.06187   0.03867   1.35151
   D42        0.55470  -0.00103  -0.05450   0.07627   0.02268   0.57738
   D43        0.40073  -0.00030   0.00192   0.01289   0.01494   0.41567
   D44        2.50174   0.00012   0.00179   0.01057   0.01226   2.51400
   D45       -1.72409   0.00054   0.00156   0.01246   0.01399  -1.71009
   D46        2.47841  -0.00075   0.00252   0.01162   0.01426   2.49267
   D47       -1.70377  -0.00032   0.00238   0.00930   0.01159  -1.69218
   D48        0.35359   0.00010   0.00216   0.01119   0.01332   0.36691
   D49        0.00402  -0.00063  -0.00803   0.00609  -0.00244   0.00158
   D50        3.11507  -0.00069  -0.00732   0.00457  -0.00322   3.11186
   D51       -1.53537   0.00020   0.00206  -0.00717  -0.00607  -1.54144
   D52        1.52361  -0.00026  -0.01746   0.01310  -0.00420   1.51941
   D53        1.86555  -0.00041   0.00007  -0.00943  -0.00951   1.85603
   D54       -1.24556  -0.00034  -0.00063  -0.00796  -0.00877  -1.25433
   D55       -0.24388  -0.00039   0.00108  -0.00928  -0.00829  -0.25217
   D56        2.92820  -0.00032   0.00038  -0.00781  -0.00754   2.92065
   D57       -2.32751  -0.00009   0.00087  -0.01006  -0.00932  -2.33684
   D58        0.84457  -0.00002   0.00017  -0.00859  -0.00858   0.83599
   D59        3.10761   0.00003   0.00038  -0.00174  -0.00138   3.10622
   D60       -0.06382   0.00000   0.00107  -0.00309  -0.00199  -0.06581
   D61        1.03861   0.00066  -0.01073   0.03850   0.02773   1.06635
   D62        1.39068   0.00041  -0.01317   0.04016   0.02666   1.41734
   D63       -2.00781   0.00120   0.00997   0.01761   0.02723  -1.98058
   D64       -1.65574   0.00095   0.00753   0.01927   0.02615  -1.62959
         Item               Value     Threshold  Converged?
 Maximum Force            0.003054     0.000450     NO 
 RMS     Force            0.000574     0.000300     NO 
 Maximum Displacement     0.070340     0.001800     NO 
 RMS     Displacement     0.012934     0.001200     NO 
 Predicted change in Energy=-9.471329D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 08:33:44 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.877679   -1.105475   -1.165700
      2          6           0       -2.825046    0.198409   -0.367492
      3          1           0       -1.886648   -1.381012   -1.512705
      4          1           0       -3.529902   -0.981608   -2.024659
      5          1           0       -3.273726   -1.921450   -0.570085
      6          7           0       -2.219015    1.273246   -1.164370
      7          1           0       -2.621518    2.176653   -0.947824
      8          1           0       -2.382829    1.117704   -2.149095
      9          6           0       -1.987493   -0.001528    0.887820
     10          1           0       -3.833361    0.479550   -0.066533
     11          8           0       -2.510798   -0.692906    1.872038
     12          1           0       -3.424460   -0.944848    1.730990
     13          8           0       -0.856678    0.414217    0.982680
     14          1           0        1.656066   -0.301602    1.405066
     15          6           0        2.620139   -0.190304    0.918100
     16          7           0        1.759516    1.762640   -0.323139
     17          1           0        3.264536    0.417906    1.544761
     18          1           0        1.854991    2.149766    0.605400
     19          8           0        0.476356   -0.125814   -1.644779
     20          6           0        2.458526    0.479477   -0.448052
     21          1           0        3.078195   -1.170351    0.832200
     22          6           0        1.625532   -0.401371   -1.364783
     23          1           0        2.120713    2.464252   -0.955360
     24          8           0        2.150916   -1.500798   -1.834677
     25          1           0        3.437842    0.619165   -0.903928
     26          1           0        3.069699   -1.631259   -1.593883
     27         29           0       -0.238952    1.641640   -0.768702
     28         17           0       -0.503810    3.830790   -0.792842
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529713   0.000000
     3  H    1.085576   2.164873   0.000000
     4  H    1.085609   2.153013   1.766891   0.000000
     5  H    1.085092   2.176272   1.761984   1.750632   0.000000
     6  N    2.468229   1.468865   2.697571   2.746432   3.416383
     7  H    3.299311   2.071631   3.676425   3.458229   4.166834
     8  H    2.480820   2.052990   2.625789   2.395490   3.538845
     9  C    2.495612   1.522261   2.770500   3.438331   2.732395
    10  H    2.152627   1.089182   3.056599   2.461977   2.516259
    11  O    3.087502   2.430779   3.509920   4.038090   2.838194
    12  H    2.952217   2.463729   3.616167   3.757309   2.504280
    13  O    3.318049   2.396666   3.242011   4.258937   3.702504
    14  H    5.273509   4.844826   4.714800   6.254573   5.552295
    15  C    5.950274   5.608376   5.257160   6.863600   6.320538
    16  N    5.517207   4.844274   4.959045   6.197097   6.242357
    17  H    6.884337   6.386540   6.254511   7.801525   7.259065
    18  H    6.010953   5.163047   5.563508   6.761641   6.652841
    19  O    3.526869   3.554692   2.678946   4.114219   4.294460
    20  C    5.612679   5.291656   4.845146   6.362525   6.215951
    21  H    6.282376   6.177461   5.494782   7.201681   6.548088
    22  C    4.562270   4.600215   3.649245   5.229781   5.190849
    23  H    6.145821   5.471760   5.581722   6.704237   6.962957
    24  O    5.088278   5.458950   4.052152   5.707656   5.585953
    25  H    6.552001   6.299886   5.720272   7.236572   7.184102
    26  H    5.985908   6.292832   4.963325   6.645476   6.432061
    27  Cu   3.829769   2.988606   3.522055   4.391949   4.684540
    28  Cl   5.490082   4.331657   5.439975   5.816682   6.388296
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012445   0.000000
     8  H    1.010302   1.619073   0.000000
     9  C    2.426961   2.918227   3.260648   0.000000
    10  H    2.107443   2.263934   2.616935   2.132945   0.000000
    11  O    3.629142   4.024705   4.411824   1.311692   2.623335
    12  H    3.841374   4.191006   4.515991   1.914592   2.329635
    13  O    2.683975   3.153995   3.554159   1.208546   3.156859
    14  H    4.909013   5.474994   5.564096   3.692304   5.736690
    15  C    5.467731   6.046414   6.012342   4.611597   6.562460
    16  N    4.095838   4.444670   4.572644   4.314949   5.743905
    17  H    6.175786   6.629615   6.784322   5.309548   7.278751
    18  H    4.527461   4.738392   5.158635   4.412767   5.966445
    19  O    3.074603   3.922234   3.158419   3.535542   4.629362
    20  C    4.798184   5.379314   5.171034   4.667226   6.303443
    21  H    6.165866   6.845265   6.629186   5.199081   7.162368
    22  C    4.198220   4.985729   4.357717   4.276453   5.679877
    23  H    4.505043   4.750949   4.849751   5.133686   6.338773
    24  O    5.219284   6.089850   5.245022   5.175542   6.546731
    25  H    5.700499   6.256479   5.973206   5.747163   7.320596
    26  H    6.049060   6.878047   6.131486   5.864304   7.378384
    27  Cu   2.052539   2.448457   2.603114   2.915727   3.842300
    28  Cl   3.101773   2.691631   3.568049   4.439888   4.779566
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958200   0.000000
    13  O    2.180089   3.000088   0.000000
    14  H    4.211168   5.131446   2.646638   0.000000
    15  C    5.243007   6.145511   3.529572   1.085799   0.000000
    16  N    5.392967   6.198673   3.219920   2.694159   2.468874
    17  H    5.890288   6.828942   4.159370   1.767592   1.085298
    18  H    5.361461   6.222233   3.241546   2.586164   2.481766
    19  O    4.648944   5.223313   2.995356   3.274778   3.341903
    20  C    5.608161   6.433229   3.611347   2.165195   1.530064
    21  H    5.704916   6.568348   4.244612   1.762201   1.085213
    22  C    5.260345   5.948243   3.512426   2.771814   2.499070
    23  H    6.277954   7.041830   4.101646   3.665713   3.287240
    24  O    6.010325   6.641376   4.544272   3.489826   3.084696
    25  H    6.694314   7.515326   4.695125   3.058430   2.154917
    26  H    6.635892   7.328031   5.122410   3.572120   2.930616
    27  Cu   4.193435   4.804773   2.226094   3.477434   3.791533
    28  Cl   5.620802   6.140574   3.866519   5.154855   5.371740
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749991   0.000000
    18  H    1.010528   2.422510   0.000000
    19  O    2.638084   4.271153   3.484566   0.000000
    20  C    1.466536   2.150522   2.064917   2.393226   0.000000
    21  H    3.417040   1.750722   3.545539   3.741130   2.178295
    22  C    2.405393   3.438458   3.231497   1.214469   1.519923
    23  H    1.011150   3.427312   1.614150   3.144463   2.076249
    24  O    3.617730   4.042546   4.400928   2.175039   2.436974
    25  H    2.112257   2.463051   2.669499   3.142333   1.089218
    26  H    3.853560   3.753415   4.539660   2.999064   2.478239
    27  Cu   2.051107   4.373107   2.555571   2.098349   2.954628
    28  Cl   3.101695   5.595766   3.216344   4.164281   4.486158
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.743774   0.000000
    23  H    4.162029   2.936771   0.000000
    24  O    2.842759   1.305974   4.061494   0.000000
    25  H    2.519098   2.130340   2.267558   2.648909   0.000000
    26  H    2.469491   1.910688   4.252234   0.958731   2.382431
    27  Cu   4.633967   2.829401   2.505902   4.089339   3.818711
    28  Cl   6.362621   4.772044   2.963437   6.046390   5.085617
                   26         27         28
    26  H    0.000000
    27  Cu   4.726517   0.000000
    28  Cl   6.576140   2.205246   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.495836    1.783274    1.312332
      2          6           0       -2.571252    0.603412    0.341631
      3          1           0       -1.463076    2.009949    1.558295
      4          1           0       -3.030105    1.539535    2.225402
      5          1           0       -2.953987    2.673395    0.893756
      6          7           0       -1.882539   -0.570625    0.893785
      7          1           0       -2.325100   -1.435935    0.610195
      8          1           0       -1.911475   -0.554132    1.903538
      9          6           0       -1.904728    0.978097   -0.974666
     10          1           0       -3.615116    0.364734    0.142391
     11          8           0       -2.542680    1.798692   -1.774776
     12          1           0       -3.425217    2.026533   -1.479202
     13          8           0       -0.803560    0.582091   -1.276646
     14          1           0        1.642254    1.355258   -1.928486
     15          6           0        2.660512    1.179316   -1.595085
     16          7           0        1.940323   -0.929370   -0.532017
     17          1           0        3.205807    0.665740   -2.380428
     18          1           0        1.905178   -1.183164   -1.509524
     19          8           0        0.875485    0.753757    1.197923
     20          6           0        2.670814    0.325406   -0.325507
     21          1           0        3.142032    2.138840   -1.436533
     22          6           0        1.981661    1.068141    0.807445
     23          1           0        2.370689   -1.711419   -0.057035
     24          8           0        2.582893    2.092537    1.350310
     25          1           0        3.699578    0.125715   -0.028582
     26          1           0        3.463563    2.257276    1.009070
     27         29           0        0.021046   -0.875984    0.189484
     28         17           0       -0.274351   -3.047725   -0.054213
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5649893      0.4535437      0.3337864
 Leave Link  202 at Sat Jul 24 08:33:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.7859616508 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 08:33:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.78D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 08:33:45 2021, MaxMem=  4294967296 cpu:        12.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 08:33:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975   -0.003068    0.000332   -0.006312 Ang=  -0.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04882666535    
 Leave Link  401 at Sat Jul 24 08:33:48 2021, MaxMem=  4294967296 cpu:        38.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49082736676    
 DIIS: error= 1.83D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49082736676     IErMin= 1 ErrMin= 1.83D-03
 ErrMax= 1.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-03 BMatP= 5.11D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.49D-03 MaxDP=3.82D-01              OVMax= 4.84D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.16D-03    CP:  9.68D-01
 E= -2747.49126802343     Delta-E=       -0.000440656665 Rises=F Damp=F
 DIIS: error= 8.75D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49126802343     IErMin= 2 ErrMin= 8.75D-05
 ErrMax= 8.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 5.11D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-02 0.101D+01
 Coeff:     -0.802D-02 0.101D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.72D-04 MaxDP=4.00D-02 DE=-4.41D-04 OVMax= 1.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  9.66D-01  1.12D+00
 E= -2747.49128164660     Delta-E=       -0.000013623170 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49128164660     IErMin= 2 ErrMin= 8.75D-05
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 5.89D-05
 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01
 Coeff-Com: -0.133D-01 0.541D+00 0.472D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-02 0.247D+00 0.759D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=2.59D-02 DE=-1.36D-05 OVMax= 1.36D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.65D-01  1.09D+00  5.13D-01
 E= -2747.49128607074     Delta-E=       -0.000004424147 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49128607074     IErMin= 2 ErrMin= 8.75D-05
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 5.89D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.255D-02-0.280D-01 0.486D+00 0.545D+00
 Coeff-En:   0.000D+00 0.000D+00 0.388D+00 0.612D+00
 Coeff:     -0.255D-02-0.279D-01 0.485D+00 0.545D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.15D-02 DE=-4.42D-06 OVMax= 7.02D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  9.65D-01  1.12D+00  8.84D-01  6.89D-01
 E= -2747.49129501288     Delta-E=       -0.000008942141 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49129501288     IErMin= 5 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 5.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-03-0.867D-01 0.197D+00 0.302D+00 0.588D+00
 Coeff:      0.368D-03-0.867D-01 0.197D+00 0.302D+00 0.588D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.69D-05 MaxDP=3.73D-03 DE=-8.94D-06 OVMax= 5.56D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.65D-01  1.11D+00  8.17D-01  7.77D-01  7.74D-01
 E= -2747.49129627353     Delta-E=       -0.000001260642 Rises=F Damp=F
 DIIS: error= 6.91D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49129627353     IErMin= 6 ErrMin= 6.91D-05
 ErrMax= 6.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-03-0.223D-01-0.633D-01-0.396D-01 0.152D+00 0.972D+00
 Coeff:      0.760D-03-0.223D-01-0.633D-01-0.396D-01 0.152D+00 0.972D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=3.37D-03 DE=-1.26D-06 OVMax= 8.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.03D-06    CP:  9.65D-01  1.11D+00  7.90D-01  7.91D-01  8.01D-01
                    CP:  1.96D+00
 E= -2747.49129764985     Delta-E=       -0.000001376324 Rises=F Damp=F
 DIIS: error= 6.23D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49129764985     IErMin= 7 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 7.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-03 0.846D-01-0.241D+00-0.346D+00-0.519D+00 0.394D+00
 Coeff-Com:  0.163D+01
 Coeff:     -0.107D-03 0.846D-01-0.241D+00-0.346D+00-0.519D+00 0.394D+00
 Coeff:      0.163D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.88D-05 MaxDP=1.03D-02 DE=-1.38D-06 OVMax= 1.82D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  9.64D-01  1.12D+00  6.75D-01  7.95D-01  8.99D-01
                    CP:  3.00D+00  3.00D+00
 E= -2747.49130006312     Delta-E=       -0.000002413270 Rises=F Damp=F
 DIIS: error= 4.25D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49130006312     IErMin= 8 ErrMin= 4.25D-05
 ErrMax= 4.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 5.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-03 0.610D-01-0.588D-01-0.134D+00-0.351D+00-0.675D+00
 Coeff-Com:  0.837D+00 0.132D+01
 Coeff:     -0.715D-03 0.610D-01-0.588D-01-0.134D+00-0.351D+00-0.675D+00
 Coeff:      0.837D+00 0.132D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.26D-05 MaxDP=1.16D-02 DE=-2.41D-06 OVMax= 1.98D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  9.64D-01  1.12D+00  5.46D-01  7.40D-01  1.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49130171143     Delta-E=       -0.000001648315 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49130171143     IErMin= 9 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 3.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04-0.367D-01 0.110D+00 0.154D+00 0.222D+00-0.295D+00
 Coeff-Com: -0.724D+00 0.100D+00 0.147D+01
 Coeff:     -0.191D-04-0.367D-01 0.110D+00 0.154D+00 0.222D+00-0.295D+00
 Coeff:     -0.724D+00 0.100D+00 0.147D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.89D-05 MaxDP=8.64D-03 DE=-1.65D-06 OVMax= 1.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  9.63D-01  1.13D+00  4.45D-01  6.69D-01  9.97D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2747.49130225791     Delta-E=       -0.000000546475 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49130225791     IErMin=10 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 8.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.252D-01 0.471D-01 0.736D-01 0.160D+00 0.219D-01
 Coeff-Com: -0.387D+00-0.266D+00 0.502D+00 0.873D+00
 Coeff:      0.145D-03-0.252D-01 0.471D-01 0.736D-01 0.160D+00 0.219D-01
 Coeff:     -0.387D+00-0.266D+00 0.502D+00 0.873D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.37D-03 DE=-5.46D-07 OVMax= 3.28D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.77D-06    CP:  9.63D-01  1.13D+00  4.28D-01  6.45D-01  1.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.26D+00
 E= -2747.49130230257     Delta-E=       -0.000000044664 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49130230257     IErMin=11 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-04 0.137D-02-0.973D-02-0.139D-01-0.151D-02 0.409D-01
 Coeff-Com:  0.605D-01-0.747D-01-0.144D+00 0.160D+00 0.982D+00
 Coeff:      0.322D-04 0.137D-02-0.973D-02-0.139D-01-0.151D-02 0.409D-01
 Coeff:      0.605D-01-0.747D-01-0.144D+00 0.160D+00 0.982D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.73D-06 MaxDP=8.40D-04 DE=-4.47D-08 OVMax= 7.87D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.31D-07    CP:  9.63D-01  1.13D+00  4.27D-01  6.38D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.32D+00
                    CP:  1.44D+00
 E= -2747.49130231156     Delta-E=       -0.000000008981 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49130231156     IErMin=12 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 5.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.740D-02-0.168D-01-0.258D-01-0.432D-01 0.932D-02
 Coeff-Com:  0.131D+00 0.380D-01-0.189D+00-0.167D+00 0.423D+00 0.834D+00
 Coeff:     -0.259D-04 0.740D-02-0.168D-01-0.258D-01-0.432D-01 0.932D-02
 Coeff:      0.131D+00 0.380D-01-0.189D+00-0.167D+00 0.423D+00 0.834D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.89D-04 DE=-8.98D-09 OVMax= 3.78D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  9.63D-01  1.13D+00  4.27D-01  6.36D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.35D+00
                    CP:  1.53D+00  1.42D+00
 E= -2747.49130231667     Delta-E=       -0.000000005118 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49130231667     IErMin=13 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 3.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-04-0.302D-03 0.466D-02 0.655D-02-0.296D-02-0.263D-01
 Coeff-Com: -0.265D-01 0.485D-01 0.836D-01-0.118D+00-0.590D+00 0.957D-01
 Coeff-Com:  0.152D+01
 Coeff:     -0.213D-04-0.302D-03 0.466D-02 0.655D-02-0.296D-02-0.263D-01
 Coeff:     -0.265D-01 0.485D-01 0.836D-01-0.118D+00-0.590D+00 0.957D-01
 Coeff:      0.152D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=2.48D-04 DE=-5.12D-09 OVMax= 6.56D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.42D-07    CP:  9.63D-01  1.13D+00  4.27D-01  6.33D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.38D+00
                    CP:  1.54D+00  1.85D+00  2.37D+00
 E= -2747.49130232344     Delta-E=       -0.000000006768 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49130232344     IErMin=14 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.744D-02 0.187D-01 0.288D-01 0.397D-01-0.192D-01
 Coeff-Com: -0.142D+00-0.151D-01 0.229D+00 0.108D+00-0.715D+00-0.787D+00
 Coeff-Com:  0.737D+00 0.152D+01
 Coeff:      0.143D-04-0.744D-02 0.187D-01 0.288D-01 0.397D-01-0.192D-01
 Coeff:     -0.142D+00-0.151D-01 0.229D+00 0.108D+00-0.715D+00-0.787D+00
 Coeff:      0.737D+00 0.152D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=4.11D-04 DE=-6.77D-09 OVMax= 9.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  9.63D-01  1.13D+00  4.27D-01  6.29D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.42D+00
                    CP:  1.52D+00  2.22D+00  3.00D+00  2.72D+00
 E= -2747.49130233008     Delta-E=       -0.000000006637 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49130233008     IErMin=15 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.345D-02 0.647D-02 0.108D-01 0.180D-01 0.977D-02
 Coeff-Com: -0.548D-01-0.351D-01 0.589D-01 0.125D+00 0.252D-02-0.432D+00
 Coeff-Com: -0.533D+00 0.727D+00 0.110D+01
 Coeff:      0.194D-04-0.345D-02 0.647D-02 0.108D-01 0.180D-01 0.977D-02
 Coeff:     -0.548D-01-0.351D-01 0.589D-01 0.125D+00 0.252D-02-0.432D+00
 Coeff:     -0.533D+00 0.727D+00 0.110D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=2.35D-04 DE=-6.64D-09 OVMax= 6.66D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  9.63D-01  1.13D+00  4.27D-01  6.27D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.44D+00
                    CP:  1.52D+00  2.48D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2747.49130233232     Delta-E=       -0.000000002237 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49130233232     IErMin=16 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 5.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05 0.147D-02-0.434D-02-0.597D-02-0.102D-01 0.122D-01
 Coeff-Com:  0.301D-01-0.395D-02-0.618D-01 0.216D-02 0.241D+00 0.133D+00
 Coeff-Com: -0.411D+00-0.278D+00 0.311D+00 0.104D+01
 Coeff:      0.103D-05 0.147D-02-0.434D-02-0.597D-02-0.102D-01 0.122D-01
 Coeff:      0.301D-01-0.395D-02-0.618D-01 0.216D-02 0.241D+00 0.133D+00
 Coeff:     -0.411D+00-0.278D+00 0.311D+00 0.104D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.58D-07 MaxDP=9.53D-05 DE=-2.24D-09 OVMax= 2.49D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  9.63D-01  1.13D+00  4.26D-01  6.26D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.46D+00
                    CP:  1.54D+00  2.60D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.46D+00
 E= -2747.49130233254     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49130233254     IErMin=17 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-05 0.114D-02-0.254D-02-0.377D-02-0.730D-02 0.151D-02
 Coeff-Com:  0.191D-01 0.780D-02-0.290D-01-0.254D-01 0.586D-01 0.124D+00
 Coeff-Com:  0.104D-01-0.218D+00-0.167D+00 0.255D+00 0.975D+00
 Coeff:     -0.406D-05 0.114D-02-0.254D-02-0.377D-02-0.730D-02 0.151D-02
 Coeff:      0.191D-01 0.780D-02-0.290D-01-0.254D-01 0.586D-01 0.124D+00
 Coeff:      0.104D-01-0.218D+00-0.167D+00 0.255D+00 0.975D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=4.82D-05 DE=-2.22D-10 OVMax= 7.77D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.54D-08    CP:  9.63D-01  1.13D+00  4.26D-01  6.25D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.46D+00
                    CP:  1.57D+00  2.63D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.59D+00  1.55D+00
 E= -2747.49130233265     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49130233265     IErMin=18 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 2.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-06-0.363D-03 0.106D-02 0.156D-02 0.207D-02-0.221D-02
 Coeff-Com: -0.798D-02 0.122D-02 0.147D-01 0.928D-03-0.576D-01-0.353D-01
 Coeff-Com:  0.957D-01 0.750D-01-0.741D-01-0.272D+00-0.671D-02 0.126D+01
 Coeff:     -0.212D-06-0.363D-03 0.106D-02 0.156D-02 0.207D-02-0.221D-02
 Coeff:     -0.798D-02 0.122D-02 0.147D-01 0.928D-03-0.576D-01-0.353D-01
 Coeff:      0.957D-01 0.750D-01-0.741D-01-0.272D+00-0.671D-02 0.126D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.43D-05 DE=-1.09D-10 OVMax= 5.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.63D-01  1.13D+00  4.26D-01  6.25D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.46D+00
                    CP:  1.59D+00  2.66D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.60D+00  1.96D+00  1.63D+00
 E= -2747.49130233261     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 9.21D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.49130233265     IErMin=19 ErrMin= 9.21D-08
 ErrMax= 9.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 8.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-06-0.326D-03 0.753D-03 0.111D-02 0.208D-02-0.651D-03
 Coeff-Com: -0.572D-02-0.183D-02 0.905D-02 0.664D-02-0.213D-01-0.357D-01
 Coeff-Com:  0.791D-02 0.638D-01 0.330D-01-0.921D-01-0.240D+00 0.135D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.995D-06-0.326D-03 0.753D-03 0.111D-02 0.208D-02-0.651D-03
 Coeff:     -0.572D-02-0.183D-02 0.905D-02 0.664D-02-0.213D-01-0.357D-01
 Coeff:      0.791D-02 0.638D-01 0.330D-01-0.921D-01-0.240D+00 0.135D+00
 Coeff:      0.114D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.83D-08 MaxDP=8.90D-06 DE= 4.09D-11 OVMax= 3.40D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  9.63D-01  1.13D+00  4.26D-01  6.25D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.46D+00
                    CP:  1.60D+00  2.68D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.58D+00  2.06D+00  1.79D+00  1.54D+00
 E= -2747.49130233257     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49130233265     IErMin=20 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 3.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-07 0.220D-03-0.645D-03-0.987D-03-0.107D-02 0.102D-02
 Coeff-Com:  0.505D-02-0.890D-03-0.853D-02-0.800D-03 0.340D-01 0.222D-01
 Coeff-Com: -0.573D-01-0.453D-01 0.431D-01 0.164D+00 0.709D-02-0.754D+00
 Coeff-Com: -0.144D-01 0.161D+01
 Coeff:      0.906D-07 0.220D-03-0.645D-03-0.987D-03-0.107D-02 0.102D-02
 Coeff:      0.505D-02-0.890D-03-0.853D-02-0.800D-03 0.340D-01 0.222D-01
 Coeff:     -0.573D-01-0.453D-01 0.431D-01 0.164D+00 0.709D-02-0.754D+00
 Coeff:     -0.144D-01 0.161D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=3.92D-06 DE= 3.55D-11 OVMax= 4.57D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49130233279     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49130233279     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 2.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-03-0.769D-03-0.115D-02-0.178D-02 0.696D-03 0.589D-02
 Coeff-Com:  0.858D-03-0.902D-02-0.531D-02 0.271D-01 0.344D-01-0.249D-01
 Coeff-Com: -0.632D-01-0.102D-01 0.120D+00 0.180D+00-0.336D+00-0.892D+00
 Coeff-Com:  0.517D+00 0.146D+01
 Coeff:      0.304D-03-0.769D-03-0.115D-02-0.178D-02 0.696D-03 0.589D-02
 Coeff:      0.858D-03-0.902D-02-0.531D-02 0.271D-01 0.344D-01-0.249D-01
 Coeff:     -0.632D-01-0.102D-01 0.120D+00 0.180D+00-0.336D+00-0.892D+00
 Coeff:      0.517D+00 0.146D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=4.38D-06 DE=-2.18D-10 OVMax= 5.32D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  1.00D+00
 E= -2747.49130233273     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49130233279     IErMin=20 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-04 0.947D-04-0.105D-03-0.322D-03-0.457D-03 0.813D-03
 Coeff-Com:  0.130D-02-0.169D-02-0.868D-02 0.177D-03 0.223D-01 0.273D-02
 Coeff-Com: -0.258D-01-0.503D-01 0.495D-01 0.305D+00-0.239D+00-0.729D+00
 Coeff-Com:  0.392D+00 0.128D+01
 Coeff:      0.564D-04 0.947D-04-0.105D-03-0.322D-03-0.457D-03 0.813D-03
 Coeff:      0.130D-02-0.169D-02-0.868D-02 0.177D-03 0.223D-01 0.273D-02
 Coeff:     -0.258D-01-0.503D-01 0.495D-01 0.305D+00-0.239D+00-0.729D+00
 Coeff:      0.392D+00 0.128D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=5.78D-06 DE= 5.64D-11 OVMax= 3.79D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.83D+00
 E= -2747.49130233276     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49130233279     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 5.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-05 0.807D-05 0.472D-04-0.717D-04 0.128D-06 0.469D-04
 Coeff-Com:  0.444D-03-0.113D-02-0.327D-02-0.403D-03 0.741D-02 0.436D-02
 Coeff-Com: -0.123D-01-0.395D-01 0.279D-01 0.267D+00-0.589D-01-0.492D+00
 Coeff-Com: -0.105D+00 0.141D+01
 Coeff:     -0.367D-05 0.807D-05 0.472D-04-0.717D-04 0.128D-06 0.469D-04
 Coeff:      0.444D-03-0.113D-02-0.327D-02-0.403D-03 0.741D-02 0.436D-02
 Coeff:     -0.123D-01-0.395D-01 0.279D-01 0.267D+00-0.589D-01-0.492D+00
 Coeff:     -0.105D+00 0.141D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.00D-06 DE=-2.64D-11 OVMax= 1.81D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.95D-09    CP:  1.00D+00  2.13D+00  1.46D+00
 E= -2747.49130233269     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 5.91D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.49130233279     IErMin=20 ErrMin= 5.91D-09
 ErrMax= 5.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-14 BMatP= 1.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04 0.904D-04-0.488D-04-0.150D-03-0.125D-03 0.584D-03
 Coeff-Com:  0.101D-02-0.166D-02-0.482D-02 0.246D-02 0.776D-02 0.851D-02
 Coeff-Com: -0.258D-01-0.714D-01 0.155D+00 0.194D+00-0.278D+00-0.440D+00
 Coeff-Com:  0.406D+00 0.105D+01
 Coeff:      0.327D-04 0.904D-04-0.488D-04-0.150D-03-0.125D-03 0.584D-03
 Coeff:      0.101D-02-0.166D-02-0.482D-02 0.246D-02 0.776D-02 0.851D-02
 Coeff:     -0.258D-01-0.714D-01 0.155D+00 0.194D+00-0.278D+00-0.440D+00
 Coeff:      0.406D+00 0.105D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.41D-09 MaxDP=9.58D-07 DE= 6.82D-11 OVMax= 7.95D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49130233     A.U. after   24 cycles
            NFock= 24  Conv=0.84D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739259590609D+03 PE=-9.697416927046D+03 EE= 2.615880072453D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 08:37:14 2021, MaxMem=  4294967296 cpu:      3292.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16730987D+03


 **** Warning!!: The largest beta MO coefficient is  0.17693334D+03

 Leave Link  801 at Sat Jul 24 08:37:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 08:37:15 2021, MaxMem=  4294967296 cpu:        15.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 08:37:16 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 08:41:46 2021, MaxMem=  4294967296 cpu:      4295.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-01 2.30D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.63D-03 6.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.44D-05 1.35D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.91D-07 5.94D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.60D-09 7.33D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.17D-11 7.08D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-13 5.43D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.66D-15 5.54D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.19D-16 1.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 08:59:59 2021, MaxMem=  4294967296 cpu:     17462.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 09:00:00 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 09:00:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 09:03:52 2021, MaxMem=  4294967296 cpu:      3695.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.15864534D-01 2.47404144D+00 3.17846143D-01
 Polarizability= 1.34533982D+02 7.63845278D-01 1.28526836D+02
                -5.74514789D+00 1.47492956D+00 1.04389617D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001585    0.000006001   -0.000002959
      2        6          -0.000005300   -0.000005979    0.000006853
      3        1           0.000004327   -0.000003325   -0.000000212
      4        1           0.000000302   -0.000000683   -0.000001562
      5        1           0.000002477    0.000000074   -0.000001798
      6        7           0.000026470   -0.000002312    0.000002063
      7        1           0.000003496    0.000004790    0.000003141
      8        1          -0.000003114   -0.000000138   -0.000000943
      9        6           0.000015050   -0.000001489    0.000005684
     10        1           0.000001185    0.000001956   -0.000002509
     11        8          -0.000000471    0.000002572   -0.000006953
     12        1          -0.000000051   -0.000001682    0.000000326
     13        8           0.000016332    0.000013197   -0.000020591
     14        1          -0.000033783    0.000000102    0.000007213
     15        6          -0.000061151   -0.000121650    0.000111732
     16        7          -0.000217492   -0.000211484    0.000014770
     17        1           0.000006985   -0.000009691   -0.000007526
     18        1          -0.000024199   -0.000001184   -0.000018330
     19        8          -0.000250923    0.000098869   -0.000051222
     20        6           0.000002559    0.000199894   -0.000007537
     21        1           0.000054154    0.000026582   -0.000047909
     22        6           0.000102643   -0.000044595   -0.000044225
     23        1          -0.000086822   -0.000012435   -0.000001849
     24        8           0.000023731   -0.000036637   -0.000013039
     25        1           0.000010595   -0.000022518   -0.000003875
     26        1          -0.000002133    0.000003908    0.000000040
     27       29           0.000597728    0.000161819    0.000254760
     28       17          -0.000181008   -0.000043961   -0.000173541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000597728 RMS     0.000096803
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 09:03:52 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000303592 RMS     0.000071075
 Search for a local minimum.
 Step number  32 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71075D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.89D-05 DEPred=-9.47D-05 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.05D-01 DXNew= 2.8602D+00 3.1543D-01
 Trust test= 1.04D+00 RLast= 1.05D-01 DXMaxT set to 1.70D+00
 ITU=  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00058   0.00188   0.00226   0.00258   0.00275
     Eigenvalues ---    0.00343   0.00445   0.00712   0.01240   0.01306
     Eigenvalues ---    0.01578   0.02250   0.02639   0.02706   0.02987
     Eigenvalues ---    0.03134   0.03632   0.03901   0.04267   0.04510
     Eigenvalues ---    0.04540   0.04760   0.04924   0.05151   0.05236
     Eigenvalues ---    0.05501   0.05759   0.05812   0.05969   0.06461
     Eigenvalues ---    0.07061   0.08660   0.09586   0.10287   0.13192
     Eigenvalues ---    0.13628   0.14068   0.16054   0.16313   0.16485
     Eigenvalues ---    0.16549   0.16676   0.16931   0.17436   0.19168
     Eigenvalues ---    0.20370   0.20461   0.20886   0.22177   0.22702
     Eigenvalues ---    0.27033   0.27431   0.29352   0.31431   0.31963
     Eigenvalues ---    0.34692   0.34953   0.35058   0.36166   0.36223
     Eigenvalues ---    0.36245   0.36697   0.36798   0.36943   0.39567
     Eigenvalues ---    0.42143   0.44692   0.47416   0.47452   0.47755
     Eigenvalues ---    0.47937   0.51020   0.52587   0.56273   0.56412
     Eigenvalues ---    0.87834   0.90739   2.77461
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30
 RFO step:  Lambda=-2.68276084D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.5434276381D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06571    0.18843   -0.25414
 Iteration  1 RMS(Cart)=  0.01699416 RMS(Int)=  0.00072584
 Iteration  2 RMS(Cart)=  0.00077571 RMS(Int)=  0.00063319
 Iteration  3 RMS(Cart)=  0.00000103 RMS(Int)=  0.00063319
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063319
 ITry= 1 IFail=0 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89074   0.00000   0.00005   0.00001   0.00006   2.89080
    R2        2.05144   0.00000   0.00003  -0.00001   0.00002   2.05146
    R3        2.05150   0.00000  -0.00003   0.00000  -0.00003   2.05147
    R4        2.05053   0.00000   0.00000   0.00000   0.00001   2.05053
    R5        2.77575   0.00001  -0.00028  -0.00007  -0.00035   2.77540
    R6        2.87666  -0.00002  -0.00011  -0.00004  -0.00015   2.87650
    R7        2.05826   0.00000   0.00001   0.00001   0.00002   2.05827
    R8        1.91324   0.00000  -0.00008  -0.00001  -0.00009   1.91315
    R9        1.90919   0.00000   0.00002   0.00000   0.00002   1.90921
   R10        2.47874  -0.00001  -0.00038  -0.00001  -0.00038   2.47836
   R11        2.28382  -0.00004   0.00043   0.00002   0.00046   2.28428
   R12        1.81074   0.00000   0.00004   0.00000   0.00004   1.81078
   R13        4.20671  -0.00004  -0.00803   0.00095  -0.00708   4.19963
   R14        2.05186  -0.00003   0.00004  -0.00001   0.00039   2.05225
   R15        9.74126   0.00005   0.09545  -0.00892   0.08667   9.82794
   R16        2.05092  -0.00001   0.00003  -0.00001   0.00002   2.05094
   R17        2.89140   0.00004   0.00039  -0.00001   0.00145   2.89285
   R18        2.05075   0.00000  -0.00002   0.00000  -0.00002   2.05073
   R19       10.15112  -0.00004   0.05817  -0.00158   0.05563  10.20674
   R20        1.90962  -0.00002  -0.00004   0.00000  -0.00004   1.90958
   R21        2.77135  -0.00004   0.00035  -0.00013   0.00022   2.77157
   R22        1.91080  -0.00004   0.00010  -0.00001   0.00008   1.91088
   R23        2.29501  -0.00004  -0.00025   0.00007   0.00004   2.29506
   R24        3.96531  -0.00005   0.00652  -0.00078   0.00598   3.97129
   R25        2.87224  -0.00012   0.00037   0.00008   0.00045   2.87269
   R26        2.05832   0.00001  -0.00005   0.00000  -0.00005   2.05828
   R27        2.46793   0.00004   0.00035  -0.00003   0.00033   2.46826
   R28        1.81174   0.00000  -0.00004   0.00001  -0.00004   1.81170
   R29        4.16731  -0.00011   0.00007  -0.00068   0.00016   4.16747
    A1        1.93021   0.00000   0.00003   0.00001   0.00004   1.93026
    A2        1.91376   0.00000  -0.00014  -0.00003  -0.00017   1.91359
    A3        1.94670   0.00000   0.00019   0.00002   0.00020   1.94690
    A4        1.90129   0.00000  -0.00007  -0.00003  -0.00011   1.90119
    A5        1.89420   0.00000   0.00001   0.00003   0.00004   1.89424
    A6        1.87636   0.00000  -0.00002   0.00000  -0.00002   1.87634
    A7        1.93353   0.00000   0.00015   0.00004   0.00019   1.93372
    A8        1.91482   0.00001   0.00034   0.00002   0.00036   1.91518
    A9        1.90959   0.00000   0.00007  -0.00006   0.00001   1.90960
   A10        1.89281  -0.00003  -0.00087  -0.00001  -0.00088   1.89193
   A11        1.92088   0.00001   0.00044   0.00002   0.00045   1.92133
   A12        1.89167   0.00001  -0.00013  -0.00001  -0.00014   1.89153
   A13        1.95291   0.00000   0.00113  -0.00001   0.00112   1.95402
   A14        1.92754   0.00000   0.00090   0.00001   0.00091   1.92845
   A15        1.85603   0.00000  -0.00071   0.00003  -0.00068   1.85535
   A16        2.05837   0.00004   0.00064   0.00002   0.00067   2.05904
   A17        2.13455  -0.00009  -0.00034   0.00000  -0.00034   2.13421
   A18        2.08946   0.00005  -0.00028  -0.00002  -0.00030   2.08916
   A19        1.99166   0.00000   0.00008  -0.00003   0.00005   1.99171
   A20        1.96879  -0.00012   0.00135   0.00004   0.00138   1.97017
   A21        1.90252   0.00005  -0.00026   0.00028   0.00008   1.90260
   A22        1.93000  -0.00011   0.00081  -0.00064   0.00061   1.93061
   A23        1.89410  -0.00002   0.00075   0.00005   0.00153   1.89563
   A24        1.91023   0.00000   0.00019  -0.00011  -0.00042   1.90981
   A25        1.87674   0.00000  -0.00039   0.00012  -0.00065   1.87608
   A26        1.68072  -0.00008   0.00227   0.00262   0.00482   1.68555
   A27        1.94898   0.00008  -0.00111   0.00032  -0.00115   1.94783
   A28        0.83187  -0.00008  -0.01925   0.00118  -0.01824   0.81363
   A29        2.68210   0.00007  -0.00925  -0.00136  -0.01235   2.66975
   A30        1.94811   0.00002  -0.00107  -0.00006  -0.00113   1.94698
   A31        1.84934  -0.00002  -0.00006   0.00016   0.00010   1.84943
   A32        1.96448   0.00008  -0.00016   0.00020   0.00004   1.96452
   A33        2.00140   0.00003  -0.00087  -0.00057  -0.00315   1.99825
   A34        1.93618   0.00000   0.00118  -0.00062   0.00069   1.93687
   A35        1.92062   0.00001  -0.00102  -0.00012  -0.00032   1.92030
   A36        1.91226   0.00000  -0.00060   0.00032  -0.00076   1.91150
   A37        1.87258  -0.00012   0.00095   0.00025   0.00045   1.87303
   A38        1.93049   0.00014  -0.00076   0.00021  -0.00039   1.93009
   A39        1.89087  -0.00002   0.00025  -0.00003   0.00035   1.89122
   A40        2.12486  -0.00017   0.00004   0.00011  -0.00124   2.12362
   A41        2.08142   0.00010   0.00038  -0.00001   0.00108   2.08250
   A42        2.07649   0.00008  -0.00045  -0.00010   0.00011   2.07660
   A43        1.99294  -0.00001   0.00010  -0.00004   0.00006   1.99300
   A44        1.52942  -0.00001   0.00426   0.00024   0.00357   1.53300
   A45        2.12074   0.00003   0.02537  -0.00016   0.02438   2.14512
   A46        2.63115  -0.00001  -0.02811   0.00004  -0.02689   2.60427
   A47        0.55331  -0.00012  -0.01852  -0.00048  -0.02034   0.53297
   A48        0.61559  -0.00009  -0.01165  -0.00119  -0.01427   0.60132
    D1        0.97774  -0.00001  -0.00071  -0.00002  -0.00072   0.97702
    D2       -1.11152   0.00001   0.00006  -0.00004   0.00002  -1.11150
    D3        3.09854   0.00000  -0.00002   0.00000  -0.00003   3.09852
    D4       -1.11927  -0.00001  -0.00054   0.00003  -0.00051  -1.11978
    D5        3.07465   0.00001   0.00023   0.00001   0.00024   3.07488
    D6        1.00153   0.00000   0.00014   0.00005   0.00018   1.00171
    D7        3.08752  -0.00001  -0.00055   0.00004  -0.00051   3.08701
    D8        0.99825   0.00001   0.00022   0.00002   0.00024   0.99849
    D9       -1.07487   0.00000   0.00013   0.00005   0.00019  -1.07468
   D10        2.56277   0.00000  -0.00402   0.00012  -0.00391   2.55886
   D11        0.49882   0.00000  -0.00444   0.00008  -0.00437   0.49446
   D12       -1.61802   0.00000  -0.00407   0.00016  -0.00391  -1.62193
   D13        2.60123   0.00000  -0.00449   0.00012  -0.00437   2.59686
   D14        0.44862   0.00000  -0.00449   0.00015  -0.00434   0.44428
   D15       -1.61532   0.00000  -0.00491   0.00011  -0.00480  -1.62013
   D16       -1.29126   0.00000   0.00329  -0.00029   0.00299  -1.28826
   D17        1.80691   0.00000   0.00403  -0.00030   0.00374   1.81065
   D18        2.87794   0.00001   0.00344  -0.00035   0.00309   2.88104
   D19       -0.30707   0.00001   0.00419  -0.00035   0.00384  -0.30324
   D20        0.79288   0.00001   0.00349  -0.00036   0.00313   0.79602
   D21       -2.39213   0.00001   0.00424  -0.00036   0.00388  -2.38826
   D22       -0.09318   0.00000   0.00154  -0.00006   0.00148  -0.09169
   D23        3.09068   0.00000   0.00082  -0.00006   0.00076   3.09144
   D24        0.09570   0.00001  -0.00528   0.00054  -0.00474   0.09096
   D25       -3.09007   0.00001  -0.00449   0.00054  -0.00396  -3.09403
   D26       -1.58433   0.00006   0.00590   0.00031   0.00844  -1.57589
   D27        1.60350  -0.00004  -0.00292  -0.00127  -0.00643   1.59707
   D28        0.96578  -0.00014   0.00578  -0.00325   0.00246   0.96824
   D29       -1.10374   0.00000   0.00451  -0.00310   0.00167  -1.10208
   D30        3.10217   0.00002   0.00519  -0.00318   0.00190   3.10407
   D31       -1.13035  -0.00014   0.00548  -0.00313   0.00225  -1.12811
   D32        3.08330   0.00000   0.00421  -0.00297   0.00146   3.08476
   D33        1.00603   0.00003   0.00489  -0.00306   0.00169   1.00772
   D34        3.07683  -0.00019   0.00654  -0.00341   0.00405   3.08087
   D35        1.00730  -0.00005   0.00527  -0.00325   0.00326   1.01056
   D36       -1.06997  -0.00003   0.00595  -0.00334   0.00349  -1.06648
   D37        0.27537  -0.00030  -0.00095   0.00137   0.00033   0.27570
   D38       -1.79416  -0.00016  -0.00222   0.00153  -0.00046  -1.79461
   D39        2.41176  -0.00014  -0.00154   0.00144  -0.00023   2.41153
   D40       -3.00054   0.00010   0.03895  -0.00267   0.03681  -2.96373
   D41        1.35151   0.00000   0.03663   0.00019   0.03779   1.38930
   D42        0.57738   0.00021   0.08256  -0.01021   0.07060   0.64798
   D43        0.41567   0.00004  -0.00188   0.00081  -0.00141   0.41425
   D44        2.51400  -0.00003  -0.00185   0.00047  -0.00112   2.51288
   D45       -1.71009  -0.00005  -0.00140   0.00068  -0.00065  -1.71074
   D46        2.49267   0.00009  -0.00281   0.00111  -0.00205   2.49063
   D47       -1.69218   0.00003  -0.00278   0.00076  -0.00175  -1.69393
   D48        0.36691   0.00000  -0.00233   0.00097  -0.00128   0.36563
   D49        0.00158   0.00014   0.01179  -0.00027   0.01316   0.01474
   D50        3.11186   0.00013   0.01068  -0.00046   0.01170   3.12356
   D51       -1.54144   0.00000  -0.00346   0.00167   0.00096  -1.54048
   D52        1.51941   0.00017   0.02570   0.00441   0.03024   1.54965
   D53        1.85603   0.00000  -0.00072  -0.00156  -0.00191   1.85412
   D54       -1.25433   0.00002   0.00036  -0.00137  -0.00047  -1.25480
   D55       -0.25217   0.00007  -0.00215  -0.00090  -0.00284  -0.25501
   D56        2.92065   0.00009  -0.00106  -0.00071  -0.00140   2.91925
   D57       -2.33684  -0.00001  -0.00190  -0.00126  -0.00281  -2.33965
   D58        0.83599   0.00001  -0.00081  -0.00107  -0.00138   0.83461
   D59        3.10622   0.00001  -0.00065   0.00002  -0.00053   3.10569
   D60       -0.06581  -0.00001  -0.00172  -0.00016  -0.00198  -0.06779
   D61        1.06635  -0.00007   0.01779  -0.00227   0.01617   1.08252
   D62        1.41734  -0.00003   0.02134  -0.00149   0.02038   1.43772
   D63       -1.98058  -0.00026  -0.01303  -0.00548  -0.01723  -1.99781
   D64       -1.62959  -0.00022  -0.00948  -0.00471  -0.01302  -1.64261
         Item               Value     Threshold  Converged?
 Maximum Force            0.000304     0.000450     YES
 RMS     Force            0.000071     0.000300     YES
 Maximum Displacement     0.129370     0.001800     NO 
 RMS     Displacement     0.017402     0.001200     NO 
 Predicted change in Energy=-9.713684D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 09:03:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.870898   -1.105827   -1.158261
      2          6           0       -2.819928    0.200740   -0.364279
      3          1           0       -1.879775   -1.380400   -1.505804
      4          1           0       -3.524441   -0.985859   -2.016749
      5          1           0       -3.264545   -1.920827   -0.559722
      6          7           0       -2.216524    1.274104   -1.164783
      7          1           0       -2.622341    2.177354   -0.954068
      8          1           0       -2.376807    1.113875   -2.149347
      9          6           0       -1.980298    0.007144    0.890541
     10          1           0       -3.828425    0.480721   -0.062816
     11          8           0       -2.498552   -0.684693    1.876837
     12          1           0       -3.410765   -0.942671    1.737168
     13          8           0       -0.851470    0.429369    0.983488
     14          1           0        1.644520   -0.327624    1.399488
     15          6           0        2.610008   -0.205272    0.917543
     16          7           0        1.746668    1.758234   -0.307670
     17          1           0        3.248307    0.399979    1.553266
     18          1           0        1.836856    2.134862    0.625677
     19          8           0        0.474752   -0.122657   -1.650635
     20          6           0        2.450621    0.478670   -0.442700
     21          1           0        3.075571   -1.180876    0.822086
     22          6           0        1.624661   -0.396332   -1.371705
     23          1           0        2.109044    2.467935   -0.930183
     24          8           0        2.156644   -1.488446   -1.851600
     25          1           0        3.431365    0.626748   -0.892762
     26          1           0        3.075688   -1.616516   -1.610597
     27         29           0       -0.237442    1.647877   -0.770660
     28         17           0       -0.501380    3.835480   -0.861302
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529746   0.000000
     3  H    1.085587   2.164941   0.000000
     4  H    1.085593   2.152907   1.766820   0.000000
     5  H    1.085095   2.176448   1.762022   1.750610   0.000000
     6  N    2.468263   1.468678   2.697423   2.746621   3.416436
     7  H    3.298902   2.072171   3.676062   3.456731   4.166896
     8  H    2.480616   2.053446   2.623470   2.396566   3.538983
     9  C    2.495889   1.522180   2.770894   3.438425   2.733062
    10  H    2.152671   1.089190   3.056668   2.461933   2.516407
    11  O    3.086716   2.431024   3.508440   4.037717   2.837533
    12  H    2.949845   2.464256   3.612811   3.755885   2.500774
    13  O    3.319941   2.396577   3.244882   4.260173   3.705112
    14  H    5.247540   4.829218   4.687187   6.230739   5.520483
    15  C    5.929612   5.593937   5.235618   6.844769   6.295699
    16  N    5.499843   4.825225   4.943445   6.183494   6.221839
    17  H    6.860357   6.367116   6.230962   7.780467   7.229669
    18  H    5.987274   5.138724   5.541988   6.742761   6.624054
    19  O    3.521708   3.551649   2.673330   4.107640   4.290204
    20  C    5.598323   5.278455   4.831011   6.350106   6.199549
    21  H    6.268006   6.170351   5.478535   7.187293   6.531003
    22  C    4.556203   4.596278   3.642451   5.222727   5.185339
    23  H    6.133809   5.454832   5.572405   6.696676   6.947945
    24  O    5.089527   5.461844   4.052645   5.705663   5.589740
    25  H    6.541469   6.288039   5.710751   7.228214   7.171908
    26  H    5.985591   6.293967   4.962192   6.642620   6.433934
    27  Cu   3.829910   2.988074   3.522521   4.392455   4.684389
    28  Cl   5.488107   4.339820   5.433301   5.806829   6.392269
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012397   0.000000
     8  H    1.010312   1.618631   0.000000
     9  C    2.425974   2.919694   3.259294   0.000000
    10  H    2.107609   2.264405   2.619483   2.132777   0.000000
    11  O    3.628757   4.027488   4.411330   1.311489   2.624692
    12  H    3.842086   4.195106   4.517018   1.914461   2.332472
    13  O    2.681794   3.153658   3.551037   1.208788   3.155892
    14  H    4.903945   5.479073   5.553668   3.675650   5.722315
    15  C    5.460774   6.046265   6.001191   4.595298   6.548673
    16  N    4.083616   4.436411   4.561801   4.288625   5.724829
    17  H    6.165734   6.626485   6.772068   5.285058   7.259366
    18  H    4.514039   4.730945   5.147634   4.378128   5.941854
    19  O    3.070824   3.920107   3.147875   3.535773   4.626291
    20  C    4.789192   5.374195   5.159476   4.651120   6.290528
    21  H    6.162860   6.848258   6.619949   5.194024   7.156055
    22  C    4.193790   4.983503   4.347091   4.275076   5.676139
    23  H    4.493419   4.740361   4.841766   5.108155   6.320988
    24  O    5.218046   6.089528   5.235734   5.183669   6.549689
    25  H    5.691372   6.249439   5.962479   5.731507   7.308535
    26  H    6.046648   6.876919   6.121682   5.869835   7.379757
    27  Cu   2.052268   2.449843   2.600542   2.913613   3.841674
    28  Cl   3.097494   2.693783   3.547312   4.462321   4.791787
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958224   0.000000
    13  O    2.179928   3.000087   0.000000
    14  H    4.185738   5.103746   2.641223   0.000000
    15  C    5.219911   6.120887   3.519794   1.086006   0.000000
    16  N    5.363008   6.170524   3.191127   2.697337   2.470194
    17  H    5.857269   6.795570   4.139285   1.767820   1.085310
    18  H    5.320813   6.184186   3.203722   2.588361   2.481770
    19  O    4.647523   5.219853   3.000367   3.273166   3.340910
    20  C    5.588200   6.413102   3.597256   2.166464   1.530831
    21  H    5.694694   6.554896   4.247421   1.763332   1.085202
    22  C    5.257096   5.942986   3.515670   2.772115   2.499614
    23  H    6.248869   7.015361   4.072165   3.668555   3.288023
    24  O    6.018148   6.646290   4.556807   3.489893   3.085487
    25  H    6.674913   7.496289   4.679951   3.059093   2.155015
    26  H    6.640982   7.330462   5.132007   3.573528   2.932569
    27  Cu   4.190792   4.803136   2.222347   3.486248   3.793701
    28  Cl   5.649608   6.168249   3.889396   5.200720   5.401176
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.750066   0.000000
    18  H    1.010505   2.421247   0.000000
    19  O    2.638006   4.269747   3.483291   0.000000
    20  C    1.466651   2.150901   2.064246   2.392647   0.000000
    21  H    3.417704   1.750304   3.545012   3.741448   2.178151
    22  C    2.406077   3.438865   3.231331   1.214492   1.520160
    23  H    1.011194   3.426643   1.614226   3.146605   2.076412
    24  O    3.618388   4.043636   4.400856   2.175897   2.437410
    25  H    2.112059   2.463329   2.668806   3.142855   1.089193
    26  H    3.853939   3.755806   4.539655   2.999681   2.478809
    27  Cu   2.040400   4.371308   2.547474   2.101515   2.949625
    28  Cl   3.110495   5.629650   3.251239   4.152436   4.489734
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.744698   0.000000
    23  H    4.161543   2.938297   0.000000
    24  O    2.843875   1.306147   4.062539   0.000000
    25  H    2.516903   2.130788   2.267134   2.649213   0.000000
    26  H    2.471383   1.910864   4.252070   0.958711   2.382022
    27  Cu   4.638398   2.829747   2.490771   4.091039   3.810217
    28  Cl   6.386877   4.763275   2.947751   6.032410   5.075769
                   26         27         28
    26  H    0.000000
    27  Cu   4.726372   0.000000
    28  Cl   6.563621   2.205331   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.486258    1.771248    1.332850
      2          6           0       -2.566968    0.605623    0.345467
      3          1           0       -1.452457    1.990312    1.581376
      4          1           0       -3.020807    1.516414    2.242701
      5          1           0       -2.941240    2.669117    0.927566
      6          7           0       -1.881931   -0.578590    0.879673
      7          1           0       -2.329319   -1.438569    0.587736
      8          1           0       -1.905565   -0.575273    1.889704
      9          6           0       -1.899857    0.995837   -0.965918
     10          1           0       -3.611901    0.373944    0.143539
     11          8           0       -2.532662    1.832623   -1.752907
     12          1           0       -3.412846    2.063234   -1.452427
     13          8           0       -0.801883    0.596216   -1.275634
     14          1           0        1.629514    1.415268   -1.902946
     15          6           0        2.648472    1.221169   -1.581297
     16          7           0        1.920518   -0.912424   -0.571484
     17          1           0        3.184140    0.724774   -2.384135
     18          1           0        1.877497   -1.137669   -1.555625
     19          8           0        0.876063    0.731231    1.208006
     20          6           0        2.660229    0.331818   -0.335359
     21          1           0        3.140949    2.170843   -1.398954
     22          6           0        1.983083    1.048126    0.821906
     23          1           0        2.349720   -1.710140   -0.122096
     24          8           0        2.595165    2.052691    1.389555
     25          1           0        3.689537    0.117353   -0.050982
     26          1           0        3.475796    2.219264    1.049160
     27         29           0        0.018941   -0.880993    0.167602
     28         17           0       -0.271651   -3.056353   -0.048850
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5631354      0.4548079      0.3342561
 Leave Link  202 at Sat Jul 24 09:03:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1595.3865247587 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 09:03:52 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.79D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.74D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 09:03:54 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 09:03:54 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.005687   -0.000675    0.000735 Ang=  -0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04858857710    
 Leave Link  401 at Sat Jul 24 09:03:58 2021, MaxMem=  4294967296 cpu:        51.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49049231951    
 DIIS: error= 1.80D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49049231951     IErMin= 1 ErrMin= 1.80D-03
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-03 BMatP= 5.40D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.79D-03 MaxDP=2.91D-01              OVMax= 5.78D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.22D-03    CP:  9.80D-01
 E= -2747.49125884173     Delta-E=       -0.000766522217 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49125884173     IErMin= 2 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 5.40D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.350D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.349D-01 0.103D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.11D-04 MaxDP=4.12D-02 DE=-7.67D-04 OVMax= 1.69D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  9.77D-01  1.05D+00
 E= -2747.49128946446     Delta-E=       -0.000030622729 Rises=F Damp=F
 DIIS: error= 1.47D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49128946446     IErMin= 2 ErrMin= 1.20D-04
 ErrMax= 1.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 6.19D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
 Coeff-Com: -0.219D-01 0.440D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.219D-01 0.440D+00 0.582D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=1.73D-02 DE=-3.06D-05 OVMax= 8.56D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  9.76D-01  1.10D+00  1.01D+00
 E= -2747.49129487962     Delta-E=       -0.000005415165 Rises=F Damp=F
 DIIS: error= 9.35D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49129487962     IErMin= 4 ErrMin= 9.35D-05
 ErrMax= 9.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-03-0.106D+00 0.341D+00 0.765D+00
 Coeff:     -0.553D-03-0.106D+00 0.341D+00 0.765D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.77D-05 MaxDP=7.57D-03 DE=-5.42D-06 OVMax= 7.14D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  9.76D-01  1.09D+00  1.17D+00  7.36D-01
 E= -2747.49129833103     Delta-E=       -0.000003451405 Rises=F Damp=F
 DIIS: error= 5.55D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49129833103     IErMin= 5 ErrMin= 5.55D-05
 ErrMax= 5.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-02-0.723D-01 0.102D+00 0.319D+00 0.651D+00
 Coeff:      0.112D-02-0.723D-01 0.102D+00 0.319D+00 0.651D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=2.86D-03 DE=-3.45D-06 OVMax= 4.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.75D-01  1.10D+00  1.18D+00  7.60D-01  1.19D+00
 E= -2747.49129958488     Delta-E=       -0.000001253849 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49129958488     IErMin= 6 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-03 0.253D-01-0.114D+00-0.236D+00 0.150D+00 0.117D+01
 Coeff:      0.448D-03 0.253D-01-0.114D+00-0.236D+00 0.150D+00 0.117D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.28D-05 MaxDP=5.23D-03 DE=-1.25D-06 OVMax= 8.40D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.67D-06    CP:  9.75D-01  1.10D+00  1.19D+00  6.71D-01  1.84D+00
                    CP:  2.20D+00
 E= -2747.49130153107     Delta-E=       -0.000001946191 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49130153107     IErMin= 7 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 8.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-03 0.850D-01-0.160D+00-0.442D+00-0.516D+00 0.603D+00
 Coeff-Com:  0.143D+01
 Coeff:     -0.830D-03 0.850D-01-0.160D+00-0.442D+00-0.516D+00 0.603D+00
 Coeff:      0.143D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.97D-05 MaxDP=8.37D-03 DE=-1.95D-06 OVMax= 1.49D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  9.75D-01  1.10D+00  1.15D+00  5.35D-01  3.00D+00
                    CP:  3.00D+00  2.85D+00
 E= -2747.49130420796     Delta-E=       -0.000002676891 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49130420796     IErMin= 8 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 6.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-03 0.679D-02 0.391D-01 0.509D-01-0.263D+00-0.789D+00
 Coeff-Com:  0.459D+00 0.150D+01
 Coeff:     -0.620D-03 0.679D-02 0.391D-01 0.509D-01-0.263D+00-0.789D+00
 Coeff:      0.459D+00 0.150D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.05D-02 DE=-2.68D-06 OVMax= 1.69D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.04D-05    CP:  9.74D-01  1.11D+00  1.09D+00  3.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00
 E= -2747.49130615549     Delta-E=       -0.000001947529 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49130615549     IErMin= 9 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-03-0.553D-01 0.123D+00 0.327D+00 0.218D+00-0.820D+00
 Coeff-Com: -0.736D+00 0.739D+00 0.120D+01
 Coeff:      0.268D-03-0.553D-01 0.123D+00 0.327D+00 0.218D+00-0.820D+00
 Coeff:     -0.736D+00 0.739D+00 0.120D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.85D-05 MaxDP=8.99D-03 DE=-1.95D-06 OVMax= 1.41D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.95D-05    CP:  9.74D-01  1.12D+00  1.04D+00  2.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.49130686403     Delta-E=       -0.000000708538 Rises=F Damp=F
 DIIS: error= 4.99D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49130686403     IErMin=10 ErrMin= 4.99D-06
 ErrMax= 4.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.175D-01 0.282D-01 0.873D-01 0.104D+00-0.104D+00
 Coeff-Com: -0.288D+00-0.403D-01 0.352D+00 0.878D+00
 Coeff:      0.184D-03-0.175D-01 0.282D-01 0.873D-01 0.104D+00-0.104D+00
 Coeff:     -0.288D+00-0.403D-01 0.352D+00 0.878D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.67D-03 DE=-7.09D-07 OVMax= 2.51D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  9.73D-01  1.12D+00  1.03D+00  2.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.06D+00  1.24D+00
 E= -2747.49130690228     Delta-E=       -0.000000038249 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49130690228     IErMin=11 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 1.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-05 0.521D-02-0.153D-01-0.339D-01-0.132D-01 0.124D+00
 Coeff-Com:  0.516D-01-0.144D+00-0.126D+00 0.253D+00 0.900D+00
 Coeff:      0.392D-05 0.521D-02-0.153D-01-0.339D-01-0.132D-01 0.124D+00
 Coeff:      0.516D-01-0.144D+00-0.126D+00 0.253D+00 0.900D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=5.32D-04 DE=-3.82D-08 OVMax= 6.84D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.54D-07    CP:  9.73D-01  1.12D+00  1.03D+00  2.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.30D+00
                    CP:  1.48D+00
 E= -2747.49130690960     Delta-E=       -0.000000007328 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49130690960     IErMin=12 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 4.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.462D-02-0.925D-02-0.233D-01-0.258D-01 0.481D-01
 Coeff-Com:  0.655D-01-0.181D-01-0.984D-01-0.118D+00 0.200D+00 0.975D+00
 Coeff:     -0.370D-04 0.462D-02-0.925D-02-0.233D-01-0.258D-01 0.481D-01
 Coeff:      0.655D-01-0.181D-01-0.984D-01-0.118D+00 0.200D+00 0.975D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.67D-04 DE=-7.33D-09 OVMax= 4.32D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  9.73D-01  1.12D+00  1.03D+00  2.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.32D+00
                    CP:  1.64D+00  1.28D+00
 E= -2747.49130691394     Delta-E=       -0.000000004338 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49130691394     IErMin=13 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 2.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.974D-05-0.295D-02 0.915D-02 0.210D-01 0.498D-02-0.802D-01
 Coeff-Com: -0.275D-01 0.102D+00 0.727D-01-0.200D+00-0.619D+00 0.147D+00
 Coeff-Com:  0.157D+01
 Coeff:     -0.974D-05-0.295D-02 0.915D-02 0.210D-01 0.498D-02-0.802D-01
 Coeff:     -0.275D-01 0.102D+00 0.727D-01-0.200D+00-0.619D+00 0.147D+00
 Coeff:      0.157D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.52D-04 DE=-4.34D-09 OVMax= 7.40D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  9.73D-01  1.12D+00  1.03D+00  2.27D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00  1.35D+00
                    CP:  1.76D+00  1.66D+00  2.39D+00
 E= -2747.49130691995     Delta-E=       -0.000000006012 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49130691995     IErMin=14 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-10 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-04-0.585D-02 0.137D-01 0.317D-01 0.292D-01-0.892D-01
 Coeff-Com: -0.734D-01 0.669D-01 0.133D+00 0.641D-02-0.532D+00-0.860D+00
 Coeff-Com:  0.845D+00 0.143D+01
 Coeff:      0.290D-04-0.585D-02 0.137D-01 0.317D-01 0.292D-01-0.892D-01
 Coeff:     -0.734D-01 0.669D-01 0.133D+00 0.641D-02-0.532D+00-0.860D+00
 Coeff:      0.845D+00 0.143D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.48D-04 DE=-6.01D-09 OVMax= 1.01D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.73D-01  1.12D+00  1.02D+00  2.26D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.37D+00
                    CP:  1.79D+00  2.03D+00  3.00D+00  2.26D+00
 E= -2747.49130692503     Delta-E=       -0.000000005077 Rises=F Damp=F
 DIIS: error= 5.40D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49130692503     IErMin=15 ErrMin= 5.40D-07
 ErrMax= 5.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 9.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.145D-02 0.272D-02 0.495D-02 0.133D-01-0.805D-02
 Coeff-Com: -0.204D-01-0.165D-01 0.307D-01 0.903D-01 0.234D-01-0.468D+00
 Coeff-Com: -0.315D+00 0.706D+00 0.958D+00
 Coeff:      0.175D-04-0.145D-02 0.272D-02 0.495D-02 0.133D-01-0.805D-02
 Coeff:     -0.204D-01-0.165D-01 0.307D-01 0.903D-01 0.234D-01-0.468D+00
 Coeff:     -0.315D+00 0.706D+00 0.958D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.26D-07 MaxDP=5.07D-05 DE=-5.08D-09 OVMax= 5.52D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  9.73D-01  1.12D+00  1.02D+00  2.25D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.80D+00  2.17D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2747.49130692609     Delta-E=       -0.000000001064 Rises=F Damp=F
 DIIS: error= 2.89D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49130692609     IErMin=16 ErrMin= 2.89D-07
 ErrMax= 2.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 3.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-05 0.153D-02-0.368D-02-0.993D-02-0.416D-02 0.282D-01
 Coeff-Com:  0.197D-01-0.329D-01-0.359D-01 0.364D-01 0.207D+00 0.118D+00
 Coeff-Com: -0.450D+00-0.220D+00 0.399D+00 0.947D+00
 Coeff:     -0.315D-05 0.153D-02-0.368D-02-0.993D-02-0.416D-02 0.282D-01
 Coeff:      0.197D-01-0.329D-01-0.359D-01 0.364D-01 0.207D+00 0.118D+00
 Coeff:     -0.450D+00-0.220D+00 0.399D+00 0.947D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=2.52D-05 DE=-1.06D-09 OVMax= 2.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  9.73D-01  1.12D+00  1.02D+00  2.24D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.79D+00  2.20D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.45D+00
 E= -2747.49130692631     Delta-E=       -0.000000000217 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49130692631     IErMin=17 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 9.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-05 0.469D-03-0.906D-03-0.253D-02-0.237D-02 0.467D-02
 Coeff-Com:  0.700D-02-0.217D-02-0.107D-01-0.870D-02 0.292D-01 0.941D-01
 Coeff-Com: -0.194D-01-0.150D+00-0.923D-01 0.148D+00 0.101D+01
 Coeff:     -0.316D-05 0.469D-03-0.906D-03-0.253D-02-0.237D-02 0.467D-02
 Coeff:      0.700D-02-0.217D-02-0.107D-01-0.870D-02 0.292D-01 0.941D-01
 Coeff:     -0.194D-01-0.150D+00-0.923D-01 0.148D+00 0.101D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.21D-08 MaxDP=9.09D-06 DE=-2.17D-10 OVMax= 6.99D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.65D-08    CP:  9.73D-01  1.12D+00  1.02D+00  2.24D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.79D+00  2.19D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.51D+00  1.21D+00
 E= -2747.49130692638     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49130692638     IErMin=18 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-06-0.386D-03 0.986D-03 0.233D-02 0.143D-02-0.732D-02
 Coeff-Com: -0.471D-02 0.785D-02 0.889D-02-0.898D-02-0.507D-01-0.292D-01
 Coeff-Com:  0.109D+00 0.575D-01-0.985D-01-0.233D+00-0.454D-01 0.129D+01
 Coeff:      0.910D-06-0.386D-03 0.986D-03 0.233D-02 0.143D-02-0.732D-02
 Coeff:     -0.471D-02 0.785D-02 0.889D-02-0.898D-02-0.507D-01-0.292D-01
 Coeff:      0.109D+00 0.575D-01-0.985D-01-0.233D+00-0.454D-01 0.129D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.40D-08 MaxDP=1.09D-05 DE=-6.64D-11 OVMax= 4.88D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  9.73D-01  1.12D+00  1.02D+00  2.24D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.79D+00  2.21D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.55D+00  1.25D+00  1.73D+00
 E= -2747.49130692642     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49130692642     IErMin=19 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-12 BMatP= 8.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-05-0.213D-03 0.434D-03 0.116D-02 0.111D-02-0.223D-02
 Coeff-Com: -0.316D-02 0.118D-02 0.476D-02 0.284D-02-0.154D-01-0.386D-01
 Coeff-Com:  0.130D-01 0.648D-01 0.335D-01-0.697D-01-0.423D+00 0.565D-01
 Coeff-Com:  0.137D+01
 Coeff:      0.136D-05-0.213D-03 0.434D-03 0.116D-02 0.111D-02-0.223D-02
 Coeff:     -0.316D-02 0.118D-02 0.476D-02 0.284D-02-0.154D-01-0.386D-01
 Coeff:      0.130D-01 0.648D-01 0.335D-01-0.697D-01-0.423D+00 0.565D-01
 Coeff:      0.137D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.24D-08 MaxDP=5.12D-06 DE=-4.46D-11 OVMax= 4.69D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  9.73D-01  1.12D+00  1.02D+00  2.24D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.80D+00  2.22D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.56D+00  1.27D+00  2.13D+00  1.77D+00
 E= -2747.49130692640     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 8.12D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49130692642     IErMin=20 ErrMin= 8.12D-08
 ErrMax= 8.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 4.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-06 0.373D-03-0.979D-03-0.215D-02-0.156D-02 0.729D-02
 Coeff-Com:  0.429D-02-0.732D-02-0.870D-02 0.854D-02 0.482D-01 0.274D-01
 Coeff-Com: -0.101D+00-0.579D-01 0.944D-01 0.222D+00 0.680D-01-0.121D+01
 Coeff-Com: -0.106D+00 0.202D+01
 Coeff:     -0.868D-06 0.373D-03-0.979D-03-0.215D-02-0.156D-02 0.729D-02
 Coeff:      0.429D-02-0.732D-02-0.870D-02 0.854D-02 0.482D-01 0.274D-01
 Coeff:     -0.101D+00-0.579D-01 0.944D-01 0.222D+00 0.680D-01-0.121D+01
 Coeff:     -0.106D+00 0.202D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.95D-08 MaxDP=1.13D-05 DE= 1.91D-11 OVMax= 7.38D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49130692651     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 4.17D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49130692651     IErMin=20 ErrMin= 4.17D-08
 ErrMax= 4.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.447D-03-0.901D-03-0.937D-03 0.288D-02 0.216D-02
 Coeff-Com: -0.227D-02-0.417D-02 0.140D-02 0.190D-01 0.216D-01-0.306D-01
 Coeff-Com: -0.414D-01 0.102D-01 0.833D-01 0.195D+00-0.327D+00-0.669D+00
 Coeff-Com:  0.525D+00 0.122D+01
 Coeff:      0.169D-03-0.447D-03-0.901D-03-0.937D-03 0.288D-02 0.216D-02
 Coeff:     -0.227D-02-0.417D-02 0.140D-02 0.190D-01 0.216D-01-0.306D-01
 Coeff:     -0.414D-01 0.102D-01 0.833D-01 0.195D+00-0.327D+00-0.669D+00
 Coeff:      0.525D+00 0.122D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.79D-08 MaxDP=1.13D-05 DE=-1.04D-10 OVMax= 4.55D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.73D-08    CP:  1.00D+00
 E= -2747.49130692663     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49130692663     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04 0.799D-04-0.161D-03-0.536D-03 0.151D-03 0.105D-02
 Coeff-Com:  0.115D-03-0.261D-02-0.532D-02 0.443D-02 0.177D-01-0.363D-02
 Coeff-Com: -0.294D-01-0.371D-01 0.734D-01 0.316D+00-0.279D+00-0.565D+00
 Coeff-Com:  0.518D+00 0.992D+00
 Coeff:      0.174D-04 0.799D-04-0.161D-03-0.536D-03 0.151D-03 0.105D-02
 Coeff:      0.115D-03-0.261D-02-0.532D-02 0.443D-02 0.177D-01-0.363D-02
 Coeff:     -0.294D-01-0.371D-01 0.734D-01 0.316D+00-0.279D+00-0.565D+00
 Coeff:      0.518D+00 0.992D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=7.49D-06 DE=-1.22D-10 OVMax= 2.34D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.70D+00
 E= -2747.49130692664     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.30D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49130692664     IErMin=20 ErrMin= 5.30D-09
 ErrMax= 5.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 3.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-04 0.453D-04 0.341D-04 0.841D-05-0.124D-03 0.648D-04
 Coeff-Com:  0.126D-03-0.290D-03-0.157D-02-0.302D-03 0.363D-02 0.195D-02
 Coeff-Com: -0.508D-02-0.324D-01 0.302D-01 0.128D+00-0.688D-01-0.267D+00
 Coeff-Com: -0.639D-02 0.122D+01
 Coeff:     -0.263D-04 0.453D-04 0.341D-04 0.841D-05-0.124D-03 0.648D-04
 Coeff:      0.126D-03-0.290D-03-0.157D-02-0.302D-03 0.363D-02 0.195D-02
 Coeff:     -0.508D-02-0.324D-01 0.302D-01 0.128D+00-0.688D-01-0.267D+00
 Coeff:     -0.639D-02 0.122D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.08D-06 DE=-9.09D-12 OVMax= 6.44D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.15D-09    CP:  1.00D+00  1.97D+00  1.64D+00
 E= -2747.49130692658     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.84D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49130692664     IErMin=20 ErrMin= 1.84D-09
 ErrMax= 1.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-14 BMatP= 5.51D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-04 0.611D-04-0.631D-04-0.141D-03 0.279D-04 0.405D-03
 Coeff-Com:  0.716D-03-0.666D-03-0.270D-02 0.757D-03 0.482D-02 0.545D-02
 Coeff-Com: -0.190D-01-0.584D-01 0.759D-01 0.103D+00-0.156D+00-0.193D+00
 Coeff-Com:  0.305D+00 0.933D+00
 Coeff:      0.386D-04 0.611D-04-0.631D-04-0.141D-03 0.279D-04 0.405D-03
 Coeff:      0.716D-03-0.666D-03-0.270D-02 0.757D-03 0.482D-02 0.545D-02
 Coeff:     -0.190D-01-0.584D-01 0.759D-01 0.103D+00-0.156D+00-0.193D+00
 Coeff:      0.305D+00 0.933D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.70D-09 MaxDP=5.06D-07 DE= 5.55D-11 OVMax= 1.57D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49130693     A.U. after   24 cycles
            NFock= 24  Conv=0.47D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739263672360D+03 PE=-9.698607739921D+03 EE= 2.616466235876D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 09:07:24 2021, MaxMem=  4294967296 cpu:      3296.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15647613D+03


 **** Warning!!: The largest beta MO coefficient is  0.16740556D+03

 Leave Link  801 at Sat Jul 24 09:07:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 09:07:25 2021, MaxMem=  4294967296 cpu:        10.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 09:07:25 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 09:11:58 2021, MaxMem=  4294967296 cpu:      4299.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-01 2.31D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.72D-03 7.09D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.67D-05 1.41D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.10D-07 6.51D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.69D-09 7.49D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.23D-11 7.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-13 5.61D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.09D-15 5.68D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-15 7.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 09:30:14 2021, MaxMem=  4294967296 cpu:     17511.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 09:30:15 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 09:30:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 09:34:06 2021, MaxMem=  4294967296 cpu:      3689.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.00684316D-01 2.49995148D+00 2.74932468D-01
 Polarizability= 1.34372240D+02 8.08387947D-01 1.28552815D+02
                -5.73327533D+00 1.34121179D+00 1.04486478D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004139   -0.000015318    0.000000933
      2        6           0.000021843    0.000011829   -0.000005898
      3        1          -0.000012141    0.000009304   -0.000002368
      4        1           0.000000831    0.000002588    0.000000424
      5        1          -0.000007397   -0.000001091    0.000000938
      6        7          -0.000056529    0.000049519   -0.000031773
      7        1          -0.000023385   -0.000021825    0.000003564
      8        1           0.000006827   -0.000003502    0.000000174
      9        6          -0.000055834   -0.000003302   -0.000020116
     10        1          -0.000000407   -0.000003505    0.000004759
     11        8           0.000005899   -0.000006042    0.000014098
     12        1          -0.000000234    0.000002507   -0.000001767
     13        8          -0.000037567   -0.000044187    0.000033171
     14        1           0.000147454   -0.000003544   -0.000110523
     15        6          -0.000110674    0.000122194   -0.000186402
     16        7           0.000788754    0.000556265    0.000121818
     17        1          -0.000015868    0.000015066    0.000017449
     18        1           0.000072587    0.000003513    0.000051004
     19        8           0.000368934   -0.000329699   -0.000165219
     20        6           0.000091594   -0.000292495    0.000133636
     21        1          -0.000049055   -0.000019233   -0.000004811
     22        6          -0.000280654    0.000103870    0.000092244
     23        1           0.000247354    0.000028747    0.000022333
     24        8          -0.000057164    0.000071279    0.000020981
     25        1          -0.000024548    0.000060342    0.000010875
     26        1           0.000003247   -0.000001116    0.000004921
     27       29          -0.001254486   -0.000312797    0.000005592
     28       17           0.000226479    0.000020633   -0.000010035
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001254486 RMS     0.000199766
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 09:34:06 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001043554 RMS     0.000203546
 Search for a local minimum.
 Step number  33 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20355D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.59D-06 DEPred=-9.71D-06 R= 4.73D-01
 Trust test= 4.73D-01 RLast= 1.54D-01 DXMaxT set to 1.70D+00
 ITU=  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1  1
 ITU=  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00077   0.00184   0.00215   0.00258   0.00275
     Eigenvalues ---    0.00348   0.00461   0.00690   0.01245   0.01300
     Eigenvalues ---    0.01621   0.02296   0.02616   0.02709   0.03007
     Eigenvalues ---    0.03173   0.03661   0.03888   0.04281   0.04531
     Eigenvalues ---    0.04538   0.04759   0.04927   0.05165   0.05245
     Eigenvalues ---    0.05511   0.05778   0.05836   0.05973   0.06473
     Eigenvalues ---    0.07174   0.08622   0.09599   0.10339   0.13188
     Eigenvalues ---    0.13776   0.14066   0.16060   0.16299   0.16509
     Eigenvalues ---    0.16555   0.16724   0.16905   0.17431   0.19172
     Eigenvalues ---    0.20380   0.20656   0.20942   0.22172   0.22724
     Eigenvalues ---    0.27082   0.27410   0.29308   0.31438   0.32013
     Eigenvalues ---    0.34620   0.34962   0.35051   0.36147   0.36214
     Eigenvalues ---    0.36235   0.36666   0.36742   0.36920   0.39829
     Eigenvalues ---    0.42538   0.44785   0.47424   0.47440   0.47749
     Eigenvalues ---    0.47961   0.51071   0.52596   0.56279   0.56405
     Eigenvalues ---    0.87895   0.90651   2.77694
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30
 RFO step:  Lambda=-1.09982512D-05.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.4576470049D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.42710    0.72134   -0.05180   -0.09664
 Iteration  1 RMS(Cart)=  0.00407821 RMS(Int)=  0.00023821
 Iteration  2 RMS(Cart)=  0.00000687 RMS(Int)=  0.00023818
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023818
 ITry= 1 IFail=0 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89080   0.00000  -0.00001   0.00000  -0.00001   2.89079
    R2        2.05146  -0.00001   0.00000   0.00000   0.00000   2.05146
    R3        2.05147   0.00000   0.00000   0.00000   0.00000   2.05148
    R4        2.05053   0.00000   0.00000   0.00000   0.00000   2.05053
    R5        2.77540   0.00000   0.00007  -0.00002   0.00006   2.77545
    R6        2.87650   0.00006   0.00001  -0.00002  -0.00001   2.87649
    R7        2.05827   0.00000  -0.00001   0.00000  -0.00001   2.05827
    R8        1.91315  -0.00001  -0.00001   0.00000   0.00000   1.91315
    R9        1.90921   0.00000   0.00000   0.00000   0.00000   1.90922
   R10        2.47836   0.00001   0.00000  -0.00002  -0.00002   2.47834
   R11        2.28428   0.00010  -0.00002   0.00002   0.00000   2.28428
   R12        1.81078   0.00000   0.00000   0.00000   0.00000   1.81078
   R13        4.19963   0.00005  -0.00045  -0.00014  -0.00059   4.19904
   R14        2.05225  -0.00003  -0.00036  -0.00001  -0.00020   2.05205
   R15        9.82794  -0.00012  -0.01351  -0.00135  -0.01481   9.81312
   R16        2.05094   0.00001   0.00001   0.00000   0.00000   2.05094
   R17        2.89285  -0.00021  -0.00102  -0.00005  -0.00065   2.89220
   R18        2.05073   0.00000   0.00000   0.00000   0.00000   2.05074
   R19       10.20674   0.00021  -0.00953  -0.00058  -0.01049  10.19626
   R20        1.90958   0.00005   0.00002  -0.00001   0.00001   1.90959
   R21        2.77157   0.00000   0.00012  -0.00011   0.00001   2.77158
   R22        1.91088   0.00010   0.00002  -0.00001   0.00001   1.91089
   R23        2.29506   0.00020  -0.00029   0.00001  -0.00021   2.29485
   R24        3.97129   0.00013   0.00091   0.00032   0.00134   3.97263
   R25        2.87269   0.00051  -0.00003   0.00000  -0.00006   2.87263
   R26        2.05828  -0.00002   0.00000   0.00000   0.00001   2.05828
   R27        2.46826  -0.00009   0.00003   0.00001   0.00004   2.46830
   R28        1.81170   0.00000   0.00000   0.00000   0.00000   1.81170
   R29        4.16747   0.00017  -0.00030  -0.00018  -0.00017   4.16730
    A1        1.93026   0.00000  -0.00001   0.00001   0.00000   1.93026
    A2        1.91359   0.00000   0.00002  -0.00002   0.00000   1.91359
    A3        1.94690   0.00000  -0.00003   0.00000  -0.00003   1.94687
    A4        1.90119   0.00000   0.00004   0.00000   0.00004   1.90123
    A5        1.89424   0.00001  -0.00001   0.00002   0.00000   1.89424
    A6        1.87634   0.00000   0.00000  -0.00001   0.00000   1.87634
    A7        1.93372   0.00000   0.00000  -0.00001  -0.00002   1.93370
    A8        1.91518  -0.00003  -0.00005   0.00006   0.00001   1.91519
    A9        1.90960   0.00001   0.00003   0.00000   0.00003   1.90962
   A10        1.89193   0.00008   0.00004  -0.00008  -0.00004   1.89189
   A11        1.92133  -0.00004  -0.00005   0.00003  -0.00002   1.92131
   A12        1.89153  -0.00002   0.00003   0.00001   0.00004   1.89157
   A13        1.95402  -0.00004  -0.00012   0.00001  -0.00011   1.95391
   A14        1.92845   0.00001  -0.00004   0.00003  -0.00001   1.92843
   A15        1.85535   0.00001   0.00006  -0.00005   0.00001   1.85537
   A16        2.05904  -0.00009   0.00000   0.00004   0.00004   2.05907
   A17        2.13421   0.00020  -0.00001  -0.00003  -0.00004   2.13416
   A18        2.08916  -0.00011   0.00001  -0.00001   0.00001   2.08917
   A19        1.99171   0.00000   0.00000   0.00000   0.00001   1.99172
   A20        1.97017   0.00020  -0.00006   0.00003  -0.00003   1.97015
   A21        1.90260  -0.00006  -0.00020   0.00012  -0.00005   1.90254
   A22        1.93061   0.00023  -0.00017  -0.00024  -0.00024   1.93036
   A23        1.89563   0.00008  -0.00091   0.00009  -0.00057   1.89506
   A24        1.90981  -0.00010   0.00058  -0.00011   0.00027   1.91008
   A25        1.87608   0.00003   0.00045  -0.00005   0.00026   1.87634
   A26        1.68555   0.00029  -0.00078   0.00055  -0.00024   1.68531
   A27        1.94783  -0.00018   0.00026   0.00019   0.00033   1.94816
   A28        0.81363   0.00012   0.00259  -0.00027   0.00224   0.81587
   A29        2.66975  -0.00029   0.00240  -0.00041   0.00133   2.67108
   A30        1.94698  -0.00007   0.00002   0.00003   0.00004   1.94702
   A31        1.84943   0.00004   0.00004  -0.00001   0.00003   1.84946
   A32        1.96452  -0.00024  -0.00019   0.00007  -0.00012   1.96440
   A33        1.99825  -0.00020   0.00151  -0.00006   0.00085   1.99910
   A34        1.93687  -0.00018  -0.00009  -0.00017  -0.00021   1.93666
   A35        1.92030  -0.00005  -0.00063  -0.00002  -0.00034   1.91996
   A36        1.91150   0.00008   0.00043   0.00007   0.00032   1.91182
   A37        1.87303   0.00053   0.00054   0.00006   0.00032   1.87334
   A38        1.93009  -0.00039  -0.00017   0.00005  -0.00005   1.93004
   A39        1.89122   0.00003  -0.00009   0.00001  -0.00004   1.89119
   A40        2.12362   0.00056   0.00134  -0.00003   0.00078   2.12440
   A41        2.08250  -0.00031  -0.00066   0.00004  -0.00035   2.08215
   A42        2.07660  -0.00025  -0.00066  -0.00001  -0.00042   2.07619
   A43        1.99300   0.00000   0.00000  -0.00004  -0.00004   1.99296
   A44        1.53300   0.00009  -0.00024  -0.00011  -0.00070   1.53229
   A45        2.14512   0.00006  -0.00068   0.00079  -0.00021   2.14490
   A46        2.60427  -0.00015   0.00088  -0.00069   0.00070   2.60496
   A47        0.53297   0.00023   0.00364   0.00001   0.00321   0.53618
   A48        0.60132   0.00018   0.00352   0.00006   0.00311   0.60443
    D1        0.97702   0.00003   0.00009   0.00004   0.00013   0.97715
    D2       -1.11150  -0.00004   0.00007   0.00011   0.00018  -1.11132
    D3        3.09852   0.00000   0.00005   0.00007   0.00011   3.09863
    D4       -1.11978   0.00004   0.00004   0.00004   0.00008  -1.11970
    D5        3.07488  -0.00004   0.00002   0.00011   0.00013   3.07502
    D6        1.00171   0.00000  -0.00001   0.00007   0.00006   1.00178
    D7        3.08701   0.00004   0.00005   0.00006   0.00011   3.08712
    D8        0.99849  -0.00003   0.00003   0.00013   0.00016   0.99865
    D9       -1.07468   0.00000   0.00000   0.00009   0.00009  -1.07459
   D10        2.55886  -0.00002  -0.00030   0.00053   0.00023   2.55909
   D11        0.49446  -0.00001  -0.00027   0.00056   0.00029   0.49475
   D12       -1.62193  -0.00001  -0.00033   0.00054   0.00021  -1.62172
   D13        2.59686   0.00000  -0.00030   0.00057   0.00027   2.59713
   D14        0.44428  -0.00001  -0.00030   0.00052   0.00022   0.44450
   D15       -1.62013   0.00000  -0.00027   0.00055   0.00028  -1.61984
   D16       -1.28826  -0.00001  -0.00023  -0.00003  -0.00026  -1.28852
   D17        1.81065  -0.00001  -0.00030   0.00003  -0.00028   1.81037
   D18        2.88104  -0.00004  -0.00022   0.00000  -0.00022   2.88082
   D19       -0.30324  -0.00003  -0.00030   0.00006  -0.00024  -0.30347
   D20        0.79602  -0.00003  -0.00020   0.00000  -0.00020   0.79582
   D21       -2.38826  -0.00002  -0.00027   0.00006  -0.00021  -2.38847
   D22       -0.09169   0.00000  -0.00011   0.00005  -0.00006  -0.09175
   D23        3.09144  -0.00001  -0.00003  -0.00001  -0.00004   3.09140
   D24        0.09096  -0.00008   0.00055  -0.00055   0.00000   0.09096
   D25       -3.09403  -0.00007   0.00047  -0.00049  -0.00002  -3.09404
   D26       -1.57589  -0.00015  -0.00321   0.00023  -0.00215  -1.57804
   D27        1.59707   0.00003   0.00225   0.00046   0.00188   1.59895
   D28        0.96824   0.00045   0.00081  -0.00107  -0.00029   0.96795
   D29       -1.10208  -0.00005   0.00060  -0.00103  -0.00033  -1.10241
   D30        3.10407  -0.00010   0.00084  -0.00107  -0.00027   3.10379
   D31       -1.12811   0.00045   0.00080  -0.00100  -0.00024  -1.12835
   D32        3.08476  -0.00006   0.00058  -0.00096  -0.00029   3.08448
   D33        1.00772  -0.00011   0.00082  -0.00100  -0.00023   1.00749
   D34        3.08087   0.00059  -0.00029  -0.00099  -0.00095   3.07992
   D35        1.01056   0.00009  -0.00050  -0.00095  -0.00099   1.00957
   D36       -1.06648   0.00004  -0.00026  -0.00099  -0.00094  -1.06742
   D37        0.27570   0.00104   0.00053  -0.00022   0.00029   0.27599
   D38       -1.79461   0.00054   0.00031  -0.00018   0.00024  -1.79437
   D39        2.41153   0.00049   0.00055  -0.00022   0.00030   2.41183
   D40       -2.96373  -0.00015  -0.00205   0.00026  -0.00159  -2.96532
   D41        1.38930   0.00031  -0.00295   0.00088  -0.00168   1.38762
   D42        0.64798  -0.00042  -0.00625  -0.00032  -0.00720   0.64078
   D43        0.41425  -0.00011   0.00194  -0.00021   0.00160   0.41585
   D44        2.51288   0.00005   0.00145  -0.00029   0.00126   2.51414
   D45       -1.71074   0.00018   0.00156  -0.00022   0.00137  -1.70936
   D46        2.49063  -0.00027   0.00187  -0.00015   0.00159   2.49221
   D47       -1.69393  -0.00011   0.00138  -0.00023   0.00125  -1.69268
   D48        0.36563   0.00002   0.00149  -0.00016   0.00136   0.36699
   D49        0.01474  -0.00029  -0.00336   0.00039  -0.00232   0.01242
   D50        3.12356  -0.00029  -0.00304   0.00032  -0.00215   3.12141
   D51       -1.54048   0.00005  -0.00261  -0.00029  -0.00184  -1.54232
   D52        1.54965  -0.00022  -0.00807  -0.00059  -0.00854   1.54111
   D53        1.85412  -0.00010  -0.00036  -0.00031  -0.00054   1.85358
   D54       -1.25480  -0.00010  -0.00067  -0.00024  -0.00071  -1.25551
   D55       -0.25501  -0.00017  -0.00021  -0.00013  -0.00028  -0.25528
   D56        2.91925  -0.00017  -0.00053  -0.00006  -0.00045   2.91880
   D57       -2.33965  -0.00002  -0.00026  -0.00024  -0.00037  -2.34003
   D58        0.83461  -0.00002  -0.00058  -0.00016  -0.00055   0.83406
   D59        3.10569   0.00000  -0.00011   0.00002  -0.00005   3.10564
   D60       -0.06779   0.00001   0.00023  -0.00005   0.00014  -0.06765
   D61        1.08252   0.00024   0.00092   0.00048   0.00172   1.08424
   D62        1.43772   0.00014  -0.00027   0.00044   0.00032   1.43804
   D63       -1.99781   0.00056   0.00828   0.00087   0.00969  -1.98812
   D64       -1.64261   0.00046   0.00708   0.00083   0.00829  -1.63432
         Item               Value     Threshold  Converged?
 Maximum Force            0.001044     0.000450     NO 
 RMS     Force            0.000204     0.000300     YES
 Maximum Displacement     0.013075     0.001800     NO 
 RMS     Displacement     0.004076     0.001200     NO 
 Predicted change in Energy=-1.103429D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 09:34:07 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.874160   -1.105222   -1.160419
      2          6           0       -2.822679    0.200150   -0.364513
      3          1           0       -1.883075   -1.379910   -1.507972
      4          1           0       -3.527330   -0.983603   -2.018959
      5          1           0       -3.268538   -1.920828   -0.563188
      6          7           0       -2.218434    1.274353   -1.163311
      7          1           0       -2.623717    2.177507   -0.951169
      8          1           0       -2.378780    1.115773   -2.148134
      9          6           0       -1.983455    0.004281    0.890219
     10          1           0       -3.831093    0.480289   -0.062927
     11          8           0       -2.502383   -0.688456    1.875516
     12          1           0       -3.414775   -0.945545    1.735380
     13          8           0       -0.854330    0.425549    0.983897
     14          1           0        1.648605   -0.321729    1.400830
     15          6           0        2.613679   -0.201678    0.917715
     16          7           0        1.750719    1.759588   -0.310411
     17          1           0        3.253336    0.404148    1.551524
     18          1           0        1.843522    2.138843    0.621621
     19          8           0        0.475633   -0.124916   -1.647707
     20          6           0        2.453467    0.479165   -0.443598
     21          1           0        3.077427   -1.178337    0.824236
     22          6           0        1.625804   -0.397596   -1.369370
     23          1           0        2.112068    2.467199   -0.935903
     24          8           0        2.157201   -1.490796   -1.847500
     25          1           0        3.433710    0.625526   -0.895315
     26          1           0        3.076551   -1.618282   -1.607359
     27         29           0       -0.239252    1.645685   -0.768353
     28         17           0       -0.498608    3.833931   -0.854383
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529742   0.000000
     3  H    1.085586   2.164936   0.000000
     4  H    1.085594   2.152904   1.766846   0.000000
     5  H    1.085096   2.176421   1.762021   1.750610   0.000000
     6  N    2.468271   1.468707   2.697475   2.746581   3.416438
     7  H    3.298911   2.072123   3.676112   3.456778   4.166854
     8  H    2.480685   2.053464   2.623731   2.396504   3.539021
     9  C    2.495890   1.522174   2.770809   3.438427   2.733107
    10  H    2.152685   1.089188   3.056677   2.461973   2.516365
    11  O    3.086877   2.431037   3.508510   4.037891   2.837782
    12  H    2.950155   2.464294   3.613048   3.756219   2.501195
    13  O    3.319798   2.396542   3.244597   4.260022   3.705045
    14  H    5.256354   4.835408   4.696130   6.238857   5.531074
    15  C    5.937289   5.599961   5.243375   6.851821   6.304683
    16  N    5.506283   4.832261   4.949248   6.188864   6.229149
    17  H    6.868700   6.374227   6.239078   7.787916   7.239638
    18  H    5.996344   5.148245   5.550164   6.750436   6.634596
    19  O    3.524139   3.554028   2.675450   4.110825   4.291887
    20  C    5.604259   5.284110   4.836801   6.355422   6.206095
    21  H    6.274200   6.174513   5.485108   7.193365   6.538158
    22  C    4.560051   4.599570   3.646420   5.226869   5.188907
    23  H    6.138002   5.460561   5.575722   6.699542   6.953030
    24  O    5.092675   5.464225   4.056033   5.709688   5.592229
    25  H    6.546373   6.293259   5.715359   7.232424   7.177351
    26  H    5.989486   6.297005   4.966345   6.647065   6.437545
    27  Cu   3.829353   2.987767   3.521849   4.391882   4.683875
    28  Cl   5.489275   4.341157   5.433974   5.808445   6.393322
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012396   0.000000
     8  H    1.010315   1.618641   0.000000
     9  C    2.425960   2.919513   3.259338   0.000000
    10  H    2.107617   2.264350   2.619378   2.132800   0.000000
    11  O    3.628734   4.027235   4.411381   1.311480   2.624690
    12  H    3.842081   4.194851   4.517079   1.914456   2.332431
    13  O    2.681744   3.153501   3.551053   1.208787   3.155939
    14  H    4.906759   5.480038   5.557102   3.682237   5.728255
    15  C    5.464306   6.048434   6.004976   4.601828   6.554526
    16  N    4.088650   4.440823   4.565576   4.297287   5.731882
    17  H    6.169915   6.629331   6.776032   5.293506   7.266456
    18  H    4.520267   4.736179   5.152286   4.390246   5.951526
    19  O    3.074181   3.923300   3.152365   3.536223   4.628788
    20  C    4.793429   5.377712   5.163460   4.657345   6.296078
    21  H    6.165401   6.849583   6.623301   5.197641   7.160010
    22  C    4.197146   4.986429   4.351258   4.277149   5.679366
    23  H    4.497537   4.744661   4.843921   5.116054   6.327010
    24  O    5.221144   6.092375   5.240200   5.184148   6.552063
    25  H    5.695571   6.253334   5.966149   5.737575   7.313776
    26  H    6.049907   6.879800   6.126020   5.871479   7.382737
    27  Cu   2.052081   2.449883   2.600419   2.913300   3.841496
    28  Cl   3.099142   2.696145   3.549257   4.462582   4.793618
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958223   0.000000
    13  O    2.179924   3.000084   0.000000
    14  H    4.194105   5.112620   2.645173   0.000000
    15  C    5.227659   6.128961   3.524894   1.085901   0.000000
    16  N    5.372157   6.179428   3.200184   2.696415   2.469728
    17  H    5.867457   6.805819   4.146755   1.767702   1.085311
    18  H    5.334113   6.197063   3.216369   2.588354   2.481703
    19  O    4.647499   5.220534   2.999525   3.272335   3.340437
    20  C    5.594826   6.419813   3.603073   2.165906   1.530486
    21  H    5.699075   6.559959   4.249312   1.762887   1.085202
    22  C    5.258879   5.945348   3.516603   2.771332   2.499007
    23  H    6.257427   7.023430   4.080869   3.667866   3.287920
    24  O    6.017999   6.646897   4.556150   3.489560   3.084900
    25  H    6.681411   7.502704   4.686013   3.058786   2.154946
    26  H    6.642251   7.332379   5.132609   3.573413   2.932067
    27  Cu   4.190468   4.802822   2.222034   3.484262   3.794047
    28  Cl   5.649731   6.168817   3.888816   5.192882   5.395628
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749887   0.000000
    18  H    1.010510   2.421045   0.000000
    19  O    2.639235   4.269733   3.485050   0.000000
    20  C    1.466655   2.150797   2.064280   2.393036   0.000000
    21  H    3.417453   1.750472   3.545032   3.740258   2.178082
    22  C    2.406334   3.438499   3.231868   1.214380   1.520129
    23  H    1.011201   3.427239   1.614254   3.147006   2.076342
    24  O    3.618407   4.042980   4.401048   2.175596   2.437101
    25  H    2.112030   2.463445   2.668318   3.143164   1.089196
    26  H    3.853558   3.754999   4.539240   2.999424   2.478277
    27  Cu   2.045158   4.372805   2.552094   2.102226   2.952452
    28  Cl   3.107777   5.623956   3.246150   4.153430   4.487532
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.743843   0.000000
    23  H    4.161723   2.937924   0.000000
    24  O    2.842995   1.306169   4.061868   0.000000
    25  H    2.517481   2.130735   2.267189   2.648575   0.000000
    26  H    2.471074   1.910858   4.251145   0.958710   2.381017
    27  Cu   4.638082   2.831017   2.496331   4.092073   3.814119
    28  Cl   6.381898   4.762789   2.947920   6.032605   5.075300
                   26         27         28
    26  H    0.000000
    27  Cu   4.727786   0.000000
    28  Cl   6.563182   2.205241   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.25D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.493482    1.766340    1.331180
      2          6           0       -2.570741    0.600048    0.344313
      3          1           0       -1.460359    1.988208    1.580036
      4          1           0       -3.027792    1.510559    2.240907
      5          1           0       -2.950616    2.662820    0.925242
      6          7           0       -1.882984   -0.582194    0.879471
      7          1           0       -2.327997   -1.443388    0.587488
      8          1           0       -1.907404   -0.578572    1.889484
      9          6           0       -1.903873    0.991278   -0.966885
     10          1           0       -3.614971    0.365609    0.141950
     11          8           0       -2.538406    1.825870   -1.754796
     12          1           0       -3.419422    2.054261   -1.455063
     13          8           0       -0.804619    0.594429   -1.275624
     14          1           0        1.632079    1.407958   -1.906190
     15          6           0        2.651000    1.218758   -1.581871
     16          7           0        1.927655   -0.912583   -0.565153
     17          1           0        3.189888    0.721034   -2.381728
     18          1           0        1.888541   -1.142678   -1.548340
     19          8           0        0.874599    0.736851    1.205724
     20          6           0        2.663129    0.334827   -0.332509
     21          1           0        3.139285    2.171180   -1.402613
     22          6           0        1.981545    1.054247    0.820171
     23          1           0        2.357642   -1.706882   -0.110482
     24          8           0        2.590287    2.062588    1.384756
     25          1           0        3.692440    0.124558   -0.045016
     26          1           0        3.471215    2.229639    1.045368
     27         29           0        0.019062   -0.879448    0.168908
     28         17           0       -0.262845   -3.055751   -0.048616
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5635135      0.4542392      0.3339145
 Leave Link  202 at Sat Jul 24 09:34:07 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.9802814314 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 09:34:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 09:34:08 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 09:34:08 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000643    0.000241   -0.001076 Ang=   0.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sat Jul 24 09:34:10 2021, MaxMem=  4294967296 cpu:        19.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49128990274    
 DIIS: error= 4.14D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49128990274     IErMin= 1 ErrMin= 4.14D-04
 ErrMax= 4.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.43D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.24D-02              OVMax= 9.25D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  9.99D-01
 E= -2747.49131636110     Delta-E=       -0.000026458367 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49131636110     IErMin= 2 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 2.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-01 0.102D+01
 Coeff:     -0.195D-01 0.102D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=5.66D-03 DE=-2.65D-05 OVMax= 3.30D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.31D-05    CP:  9.99D-01  9.46D-01
 E= -2747.49131723023     Delta-E=       -0.000000869125 Rises=F Damp=F
 DIIS: error= 4.67D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49131723023     IErMin= 2 ErrMin= 2.92D-05
 ErrMax= 4.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 3.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-01 0.539D+00 0.480D+00
 Coeff:     -0.193D-01 0.539D+00 0.480D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.24D-05 MaxDP=3.98D-03 DE=-8.69D-07 OVMax= 2.09D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.99D-01  1.04D+00  2.93D-01
 E= -2747.49131760166     Delta-E=       -0.000000371437 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49131760166     IErMin= 4 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 3.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-02-0.527D-01 0.197D+00 0.858D+00
 Coeff:     -0.255D-02-0.527D-01 0.197D+00 0.858D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.29D-03 DE=-3.71D-07 OVMax= 1.23D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.61D-06    CP:  9.99D-01  1.02D+00  4.85D-01  7.94D-01
 E= -2747.49131768171     Delta-E=       -0.000000080046 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49131768171     IErMin= 5 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 3.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D-03-0.746D-01 0.406D-01 0.409D+00 0.625D+00
 Coeff:      0.615D-03-0.746D-01 0.406D-01 0.409D+00 0.625D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.33D-06 MaxDP=7.49D-04 DE=-8.00D-08 OVMax= 7.99D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.99D-01  1.03D+00  4.43D-01  9.51D-01  8.05D-01
 E= -2747.49131770882     Delta-E=       -0.000000027107 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49131770882     IErMin= 6 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 5.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-03-0.160D-02-0.285D-01-0.839D-01 0.766D-01 0.104D+01
 Coeff:      0.482D-03-0.160D-02-0.285D-01-0.839D-01 0.766D-01 0.104D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.18D-04 DE=-2.71D-08 OVMax= 1.16D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.43D-07    CP:  9.99D-01  1.03D+00  4.40D-01  9.91D-01  8.56D-01
                    CP:  1.72D+00
 E= -2747.49131773258     Delta-E=       -0.000000023766 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49131773258     IErMin= 7 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.446D-01-0.253D-01-0.263D+00-0.333D+00 0.187D+00
 Coeff-Com:  0.139D+01
 Coeff:     -0.277D-03 0.446D-01-0.253D-01-0.263D+00-0.333D+00 0.187D+00
 Coeff:      0.139D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=2.20D-04 DE=-2.38D-08 OVMax= 1.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.08D-07    CP:  9.99D-01  1.03D+00  4.28D-01  1.02D+00  1.01D+00
                    CP:  2.80D+00  2.01D+00
 E= -2747.49131776191     Delta-E=       -0.000000029331 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49131776191     IErMin= 8 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 9.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-03 0.235D-01 0.763D-02-0.756D-01-0.213D+00-0.596D+00
 Coeff-Com:  0.703D+00 0.115D+01
 Coeff:     -0.460D-03 0.235D-01 0.763D-02-0.756D-01-0.213D+00-0.596D+00
 Coeff:      0.703D+00 0.115D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=2.80D-04 DE=-2.93D-08 OVMax= 1.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.99D-01  1.04D+00  4.13D-01  1.05D+00  1.11D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00
 E= -2747.49131778407     Delta-E=       -0.000000022159 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49131778407     IErMin= 9 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 6.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-04-0.372D-01 0.312D-01 0.246D+00 0.252D+00-0.494D+00
 Coeff-Com: -0.119D+01 0.582D+00 0.161D+01
 Coeff:      0.822D-04-0.372D-01 0.312D-01 0.246D+00 0.252D+00-0.494D+00
 Coeff:     -0.119D+01 0.582D+00 0.161D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.18D-06 MaxDP=4.89D-04 DE=-2.22D-08 OVMax= 2.88D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  9.99D-01  1.05D+00  3.90D-01  1.11D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2747.49131780066     Delta-E=       -0.000000016583 Rises=F Damp=F
 DIIS: error= 4.57D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49131780066     IErMin=10 ErrMin= 4.57D-07
 ErrMax= 4.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 3.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.183D-01 0.102D-01 0.995D-01 0.137D+00-0.408D-01
 Coeff-Com: -0.565D+00-0.510D-01 0.558D+00 0.871D+00
 Coeff:      0.128D-03-0.183D-01 0.102D-01 0.995D-01 0.137D+00-0.408D-01
 Coeff:     -0.565D+00-0.510D-01 0.558D+00 0.871D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=7.08D-05 DE=-1.66D-08 OVMax= 6.96D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.99D-01  1.05D+00  3.87D-01  1.11D+00  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.49131780179     Delta-E=       -0.000000001135 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49131780179     IErMin=11 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-04 0.221D-02-0.267D-02-0.200D-01-0.119D-01 0.695D-01
 Coeff-Com:  0.802D-01-0.107D+00-0.147D+00 0.178D+00 0.958D+00
 Coeff:      0.146D-04 0.221D-02-0.267D-02-0.200D-01-0.119D-01 0.695D-01
 Coeff:      0.802D-01-0.107D+00-0.147D+00 0.178D+00 0.958D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=3.27D-05 DE=-1.14D-09 OVMax= 1.21D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  9.99D-01  1.05D+00  3.87D-01  1.11D+00  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.39D+00
 E= -2747.49131780196     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 4.00D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49131780196     IErMin=12 ErrMin= 4.00D-07
 ErrMax= 4.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 8.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04 0.357D-02-0.236D-02-0.213D-01-0.254D-01 0.230D-01
 Coeff-Com:  0.115D+00-0.188D-01-0.130D+00-0.966D-01 0.247D+00 0.906D+00
 Coeff:     -0.177D-04 0.357D-02-0.236D-02-0.213D-01-0.254D-01 0.230D-01
 Coeff:      0.115D+00-0.188D-01-0.130D+00-0.966D-01 0.247D+00 0.906D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=3.15D-05 DE=-1.66D-10 OVMax= 5.15D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.32D-08    CP:  1.00D+00  1.05D+00  3.87D-01  1.11D+00  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.57D+00  1.68D+00
 E= -2747.49131780196     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 3.61D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49131780196     IErMin=13 ErrMin= 3.61D-07
 ErrMax= 3.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.872D-05-0.114D-02 0.151D-02 0.105D-01 0.685D-02-0.389D-01
 Coeff-Com: -0.415D-01 0.596D-01 0.765D-01-0.999D-01-0.535D+00 0.240D-01
 Coeff-Com:  0.154D+01
 Coeff:     -0.872D-05-0.114D-02 0.151D-02 0.105D-01 0.685D-02-0.389D-01
 Coeff:     -0.415D-01 0.596D-01 0.765D-01-0.999D-01-0.535D+00 0.240D-01
 Coeff:      0.154D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=3.83D-05 DE=-5.46D-12 OVMax= 8.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.01D-08    CP:  1.00D+00  1.05D+00  3.87D-01  1.11D+00  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.84D+00  2.65D+00  2.13D+00
 E= -2747.49131780215     Delta-E=       -0.000000000193 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49131780215     IErMin=14 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.460D-02 0.339D-02 0.290D-01 0.328D-01-0.429D-01
 Coeff-Com: -0.151D+00 0.468D-01 0.182D+00 0.731D-01-0.518D+00-0.104D+01
 Coeff-Com:  0.616D+00 0.177D+01
 Coeff:      0.164D-04-0.460D-02 0.339D-02 0.290D-01 0.328D-01-0.429D-01
 Coeff:     -0.151D+00 0.468D-01 0.182D+00 0.731D-01-0.518D+00-0.104D+01
 Coeff:      0.616D+00 0.177D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.10D-07 MaxDP=6.67D-05 DE=-1.93D-10 OVMax= 1.46D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.58D-07    CP:  1.00D+00  1.05D+00  3.88D-01  1.11D+00  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2747.49131780223     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49131780223     IErMin=15 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-05 0.403D-04-0.596D-03-0.181D-02 0.748D-05 0.178D-01
 Coeff-Com:  0.426D-02-0.290D-01-0.221D-01 0.687D-01 0.242D+00-0.162D+00
 Coeff-Com: -0.814D+00 0.241D+00 0.146D+01
 Coeff:      0.709D-05 0.403D-04-0.596D-03-0.181D-02 0.748D-05 0.178D-01
 Coeff:      0.426D-02-0.290D-01-0.221D-01 0.687D-01 0.242D+00-0.162D+00
 Coeff:     -0.814D+00 0.241D+00 0.146D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=4.87D-05 DE=-7.28D-11 OVMax= 1.08D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  1.00D+00  1.05D+00  3.88D-01  1.11D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.49131780225     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49131780225     IErMin=16 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 6.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05 0.121D-02-0.116D-02-0.815D-02-0.864D-02 0.181D-01
 Coeff-Com:  0.415D-01-0.236D-01-0.576D-01 0.107D-01 0.233D+00 0.207D+00
 Coeff-Com: -0.494D+00-0.365D+00 0.602D+00 0.845D+00
 Coeff:     -0.127D-05 0.121D-02-0.116D-02-0.815D-02-0.864D-02 0.181D-01
 Coeff:      0.415D-01-0.236D-01-0.576D-01 0.107D-01 0.233D+00 0.207D+00
 Coeff:     -0.494D+00-0.365D+00 0.602D+00 0.845D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.99D-08 MaxDP=1.16D-05 DE=-2.55D-11 OVMax= 3.10D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.05D+00  3.88D-01  1.11D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.38D+00
 E= -2747.49131780231     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49131780231     IErMin=17 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05 0.611D-03-0.472D-03-0.365D-02-0.448D-02 0.469D-02
 Coeff-Com:  0.203D-01-0.439D-02-0.243D-01-0.120D-01 0.548D-01 0.147D+00
 Coeff-Com: -0.410D-01-0.245D+00-0.708D-01 0.412D+00 0.766D+00
 Coeff:     -0.256D-05 0.611D-03-0.472D-03-0.365D-02-0.448D-02 0.469D-02
 Coeff:      0.203D-01-0.439D-02-0.243D-01-0.120D-01 0.548D-01 0.147D+00
 Coeff:     -0.410D-01-0.245D+00-0.708D-01 0.412D+00 0.766D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=2.49D-06 DE=-5.82D-11 OVMax= 9.80D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.93D-09    CP:  1.00D+00  1.05D+00  3.88D-01  1.11D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.52D+00  1.32D+00
 E= -2747.49131780226     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 7.66D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.49131780231     IErMin=18 ErrMin= 7.66D-09
 ErrMax= 7.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 5.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-07-0.291D-03 0.268D-03 0.211D-02 0.196D-02-0.520D-02
 Coeff-Com: -0.992D-02 0.703D-02 0.144D-01-0.532D-02-0.651D-01-0.410D-01
 Coeff-Com:  0.150D+00 0.749D-01-0.202D+00-0.196D+00 0.126D+00 0.115D+01
 Coeff:      0.450D-07-0.291D-03 0.268D-03 0.211D-02 0.196D-02-0.520D-02
 Coeff:     -0.992D-02 0.703D-02 0.144D-01-0.532D-02-0.651D-01-0.410D-01
 Coeff:      0.150D+00 0.749D-01-0.202D+00-0.196D+00 0.126D+00 0.115D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=9.08D-07 DE= 4.91D-11 OVMax= 4.26D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.50D-09    CP:  1.00D+00  1.05D+00  3.88D-01  1.11D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.56D+00  1.60D+00  1.53D+00
 E= -2747.49131780226     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 7.21D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.49131780231     IErMin=19 ErrMin= 7.21D-09
 ErrMax= 7.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 1.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D-06-0.246D-03 0.199D-03 0.158D-02 0.175D-02-0.263D-02
 Coeff-Com: -0.829D-02 0.307D-02 0.106D-01 0.178D-02-0.326D-01-0.511D-01
 Coeff-Com:  0.504D-01 0.886D-01-0.331D-01-0.167D+00-0.191D+00 0.301D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.701D-06-0.246D-03 0.199D-03 0.158D-02 0.175D-02-0.263D-02
 Coeff:     -0.829D-02 0.307D-02 0.106D-01 0.178D-02-0.326D-01-0.511D-01
 Coeff:      0.504D-01 0.886D-01-0.331D-01-0.167D+00-0.191D+00 0.301D+00
 Coeff:      0.103D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.16D-09 MaxDP=5.71D-07 DE= 1.82D-12 OVMax= 2.06D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49131780     A.U. after   19 cycles
            NFock= 19  Conv=0.52D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739261418395D+03 PE=-9.697796651858D+03 EE= 2.616063634230D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 09:36:52 2021, MaxMem=  4294967296 cpu:      2582.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15576623D+03


 **** Warning!!: The largest beta MO coefficient is  0.16788007D+03

 Leave Link  801 at Sat Jul 24 09:36:52 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 09:36:53 2021, MaxMem=  4294967296 cpu:        17.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 09:36:53 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 09:41:25 2021, MaxMem=  4294967296 cpu:      4305.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.51D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-01 2.31D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.74D-03 6.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.66D-05 1.40D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.09D-07 6.38D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.69D-09 7.50D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.24D-11 7.14D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-13 5.58D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.97D-15 5.58D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.59D-16 2.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 09:59:39 2021, MaxMem=  4294967296 cpu:     17486.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 09:59:40 2021, MaxMem=  4294967296 cpu:        15.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 09:59:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 10:03:26 2021, MaxMem=  4294967296 cpu:      3605.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.89782505D-01 2.49340036D+00 2.80660207D-01
 Polarizability= 1.34446015D+02 7.63893483D-01 1.28570008D+02
                -5.73785397D+00 1.34318970D+00 1.04458464D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001628   -0.000005751   -0.000000232
      2        6           0.000008880    0.000003514   -0.000001525
      3        1          -0.000004543    0.000003653   -0.000001299
      4        1           0.000000486    0.000001107   -0.000000180
      5        1          -0.000002686   -0.000000476   -0.000000083
      6        7          -0.000019254    0.000021352   -0.000013735
      7        1          -0.000009704   -0.000008524    0.000002148
      8        1           0.000002606   -0.000001490   -0.000000169
      9        6          -0.000022231   -0.000001496   -0.000008072
     10        1          -0.000000045   -0.000001343    0.000001570
     11        8           0.000002617   -0.000002332    0.000004847
     12        1          -0.000000085    0.000000482   -0.000000950
     13        8          -0.000011484   -0.000017145    0.000009464
     14        1           0.000064358   -0.000002043   -0.000051059
     15        6          -0.000065874    0.000031975   -0.000060035
     16        7           0.000290269    0.000208908    0.000052179
     17        1          -0.000006564    0.000004234    0.000008447
     18        1           0.000029233    0.000001692    0.000019650
     19        8           0.000116388   -0.000127727   -0.000087735
     20        6           0.000042939   -0.000094726    0.000060057
     21        1          -0.000011483   -0.000002839   -0.000012599
     22        6          -0.000104974    0.000038299    0.000033188
     23        1           0.000091105    0.000010759    0.000008700
     24        8          -0.000020515    0.000025198    0.000006699
     25        1          -0.000008895    0.000023218    0.000004806
     26        1           0.000001208    0.000000150    0.000001962
     27       29          -0.000434395   -0.000110521    0.000064963
     28       17           0.000071016    0.000001872   -0.000041006
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000434395 RMS     0.000072224
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 10:03:26 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000392609 RMS     0.000075614
 Search for a local minimum.
 Step number  34 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .75614D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.09D-05 DEPred=-1.10D-05 R= 9.86D-01
 TightC=F SS=  1.41D+00  RLast= 2.64D-02 DXNew= 2.8602D+00 7.9241D-02
 Trust test= 9.86D-01 RLast= 2.64D-02 DXMaxT set to 1.70D+00
 ITU=  1  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1  1
 ITU=  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00067   0.00182   0.00219   0.00257   0.00275
     Eigenvalues ---    0.00348   0.00451   0.00704   0.01244   0.01301
     Eigenvalues ---    0.01596   0.02279   0.02604   0.02709   0.03001
     Eigenvalues ---    0.03165   0.03651   0.03887   0.04277   0.04524
     Eigenvalues ---    0.04538   0.04758   0.04926   0.05152   0.05240
     Eigenvalues ---    0.05505   0.05771   0.05825   0.05971   0.06459
     Eigenvalues ---    0.07148   0.08628   0.09590   0.10314   0.13188
     Eigenvalues ---    0.13727   0.14061   0.16059   0.16298   0.16502
     Eigenvalues ---    0.16551   0.16705   0.16895   0.17422   0.19168
     Eigenvalues ---    0.20368   0.20609   0.20918   0.22169   0.22722
     Eigenvalues ---    0.27078   0.27418   0.29338   0.31436   0.32008
     Eigenvalues ---    0.34630   0.34959   0.35055   0.36136   0.36210
     Eigenvalues ---    0.36233   0.36645   0.36727   0.36915   0.39737
     Eigenvalues ---    0.42287   0.44727   0.47419   0.47434   0.47742
     Eigenvalues ---    0.47939   0.51072   0.52573   0.56278   0.56406
     Eigenvalues ---    0.87906   0.90652   2.77696
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.60543256D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.2251835597D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.38927    0.18794    0.55424   -0.03854   -0.09290
 Iteration  1 RMS(Cart)=  0.00117454 RMS(Int)=  0.00023979
 Iteration  2 RMS(Cart)=  0.00000500 RMS(Int)=  0.00023978
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023978
 ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89079   0.00000   0.00000   0.00000   0.00001   2.89080
    R2        2.05146   0.00000   0.00001   0.00000   0.00000   2.05146
    R3        2.05148   0.00000   0.00000   0.00000   0.00000   2.05147
    R4        2.05053   0.00000   0.00000   0.00000   0.00000   2.05053
    R5        2.77545   0.00000  -0.00001  -0.00002  -0.00002   2.77543
    R6        2.87649   0.00002   0.00000  -0.00002  -0.00002   2.87647
    R7        2.05827   0.00000   0.00000   0.00000   0.00000   2.05827
    R8        1.91315   0.00000  -0.00001   0.00000  -0.00001   1.91314
    R9        1.90922   0.00000   0.00000   0.00000   0.00000   1.90922
   R10        2.47834   0.00000  -0.00003  -0.00002  -0.00005   2.47829
   R11        2.28428   0.00004   0.00003   0.00002   0.00005   2.28433
   R12        1.81078   0.00000   0.00000   0.00000   0.00001   1.81078
   R13        4.19904   0.00001  -0.00084  -0.00021  -0.00105   4.19799
   R14        2.05205  -0.00003  -0.00016  -0.00001  -0.00001   2.05205
   R15        9.81312  -0.00004   0.00716  -0.00173   0.00548   9.81860
   R16        2.05094   0.00000   0.00001   0.00000   0.00000   2.05094
   R17        2.89220  -0.00008  -0.00036  -0.00005   0.00000   2.89220
   R18        2.05074   0.00000   0.00000   0.00000   0.00000   2.05073
   R19       10.19626   0.00008   0.00434  -0.00089   0.00308  10.19934
   R20        1.90959   0.00002   0.00000  -0.00001   0.00000   1.90959
   R21        2.77158   0.00000   0.00013  -0.00009   0.00003   2.77161
   R22        1.91089   0.00003   0.00002   0.00000   0.00002   1.91091
   R23        2.29485   0.00007  -0.00013   0.00000  -0.00005   2.29479
   R24        3.97263   0.00005   0.00065   0.00042   0.00118   3.97381
   R25        2.87263   0.00020   0.00006   0.00000   0.00003   2.87266
   R26        2.05828  -0.00001  -0.00001   0.00000   0.00000   2.05828
   R27        2.46830  -0.00003   0.00004   0.00001   0.00005   2.46835
   R28        1.81170   0.00000  -0.00001   0.00000   0.00000   1.81169
   R29        4.16730   0.00006  -0.00014  -0.00014   0.00003   4.16733
    A1        1.93026   0.00000  -0.00001   0.00001   0.00000   1.93026
    A2        1.91359   0.00000   0.00000  -0.00002  -0.00002   1.91357
    A3        1.94687   0.00000   0.00002   0.00000   0.00001   1.94688
    A4        1.90123   0.00000   0.00000   0.00000   0.00000   1.90123
    A5        1.89424   0.00000  -0.00001   0.00001   0.00000   1.89424
    A6        1.87634   0.00000   0.00000  -0.00001   0.00000   1.87633
    A7        1.93370   0.00000   0.00003  -0.00001   0.00002   1.93372
    A8        1.91519  -0.00001  -0.00001   0.00005   0.00004   1.91523
    A9        1.90962   0.00000   0.00001   0.00000   0.00001   1.90963
   A10        1.89189   0.00003  -0.00004  -0.00008  -0.00012   1.89178
   A11        1.92131  -0.00001   0.00002   0.00003   0.00005   1.92136
   A12        1.89157  -0.00001  -0.00001   0.00001   0.00000   1.89157
   A13        1.95391  -0.00002   0.00008   0.00002   0.00010   1.95401
   A14        1.92843   0.00000   0.00007   0.00003   0.00010   1.92853
   A15        1.85537   0.00000  -0.00003  -0.00004  -0.00008   1.85529
   A16        2.05907  -0.00003   0.00005   0.00004   0.00009   2.05916
   A17        2.13416   0.00007  -0.00002  -0.00003  -0.00006   2.13411
   A18        2.08917  -0.00004  -0.00003  -0.00001  -0.00003   2.08913
   A19        1.99172   0.00000   0.00001   0.00000   0.00001   1.99173
   A20        1.97015   0.00006   0.00012   0.00004   0.00015   1.97030
   A21        1.90254  -0.00001  -0.00014   0.00011  -0.00001   1.90253
   A22        1.93036   0.00008   0.00007  -0.00023   0.00002   1.93038
   A23        1.89506   0.00003  -0.00030   0.00007   0.00002   1.89509
   A24        1.91008  -0.00005   0.00031  -0.00008   0.00003   1.91011
   A25        1.87634   0.00001   0.00017  -0.00003  -0.00001   1.87634
   A26        1.68531   0.00011  -0.00009   0.00052   0.00042   1.68572
   A27        1.94816  -0.00006  -0.00011   0.00017  -0.00006   1.94811
   A28        0.81587   0.00003  -0.00116  -0.00018  -0.00142   0.81445
   A29        2.67108  -0.00011   0.00002  -0.00037  -0.00100   2.67008
   A30        1.94702  -0.00003  -0.00013   0.00001  -0.00012   1.94689
   A31        1.84946   0.00002   0.00002  -0.00002   0.00000   1.84947
   A32        1.96440  -0.00009  -0.00010   0.00007  -0.00003   1.96437
   A33        1.99910  -0.00009   0.00053  -0.00010  -0.00018   1.99891
   A34        1.93666  -0.00008   0.00015  -0.00018   0.00002   1.93667
   A35        1.91996  -0.00002  -0.00040  -0.00001  -0.00009   1.91986
   A36        1.91182   0.00003   0.00010   0.00007  -0.00001   1.91181
   A37        1.87334   0.00020   0.00034   0.00004   0.00010   1.87344
   A38        1.93004  -0.00014  -0.00017   0.00005  -0.00005   1.92999
   A39        1.89119   0.00001  -0.00002   0.00001   0.00004   1.89123
   A40        2.12440   0.00021   0.00060  -0.00003   0.00004   2.12444
   A41        2.08215  -0.00012  -0.00027   0.00004   0.00005   2.08219
   A42        2.07619  -0.00010  -0.00033  -0.00001  -0.00009   2.07610
   A43        1.99296   0.00000   0.00003  -0.00003   0.00000   1.99296
   A44        1.53229   0.00004   0.00064  -0.00009   0.00019   1.53249
   A45        2.14490   0.00004   0.00226   0.00085   0.00279   2.14770
   A46        2.60496  -0.00008  -0.00267  -0.00078  -0.00295   2.60201
   A47        0.53618   0.00007  -0.00098  -0.00001  -0.00143   0.53475
   A48        0.60443   0.00006  -0.00032   0.00006  -0.00074   0.60368
    D1        0.97715   0.00001  -0.00008   0.00002  -0.00006   0.97709
    D2       -1.11132  -0.00002  -0.00004   0.00010   0.00005  -1.11127
    D3        3.09863   0.00000  -0.00003   0.00005   0.00002   3.09865
    D4       -1.11970   0.00001  -0.00007   0.00002  -0.00005  -1.11975
    D5        3.07502  -0.00001  -0.00004   0.00010   0.00006   3.07508
    D6        1.00178   0.00000  -0.00003   0.00006   0.00003   1.00181
    D7        3.08712   0.00002  -0.00008   0.00004  -0.00004   3.08708
    D8        0.99865  -0.00001  -0.00005   0.00012   0.00007   0.99872
    D9       -1.07459   0.00000  -0.00004   0.00008   0.00004  -1.07455
   D10        2.55909  -0.00001  -0.00084   0.00046  -0.00037   2.55872
   D11        0.49475   0.00000  -0.00090   0.00049  -0.00041   0.49434
   D12       -1.62172   0.00000  -0.00085   0.00046  -0.00039  -1.62211
   D13        2.59713   0.00000  -0.00091   0.00049  -0.00042   2.59670
   D14        0.44450   0.00000  -0.00088   0.00045  -0.00043   0.44407
   D15       -1.61984   0.00000  -0.00094   0.00048  -0.00047  -1.62031
   D16       -1.28852   0.00000   0.00030  -0.00005   0.00025  -1.28827
   D17        1.81037   0.00000   0.00033   0.00000   0.00033   1.81071
   D18        2.88082  -0.00001   0.00030  -0.00001   0.00028   2.88110
   D19       -0.30347  -0.00001   0.00032   0.00004   0.00036  -0.30311
   D20        0.79582  -0.00001   0.00030  -0.00001   0.00029   0.79611
   D21       -2.38847  -0.00001   0.00033   0.00003   0.00037  -2.38810
   D22       -0.09175   0.00000   0.00011   0.00005   0.00016  -0.09160
   D23        3.09140   0.00000   0.00008   0.00000   0.00008   3.09148
   D24        0.09096  -0.00003  -0.00007  -0.00047  -0.00054   0.09042
   D25       -3.09404  -0.00003  -0.00003  -0.00042  -0.00046  -3.09450
   D26       -1.57804  -0.00005  -0.00063   0.00016   0.00036  -1.57768
   D27        1.59895   0.00000   0.00022   0.00041  -0.00020   1.59875
   D28        0.96795   0.00017   0.00127  -0.00104   0.00020   0.96815
   D29       -1.10241  -0.00002   0.00101  -0.00098   0.00013  -1.10228
   D30        3.10379  -0.00004   0.00122  -0.00104   0.00014   3.10393
   D31       -1.12835   0.00017   0.00120  -0.00098   0.00018  -1.12817
   D32        3.08448  -0.00003   0.00094  -0.00092   0.00011   3.08458
   D33        1.00749  -0.00004   0.00115  -0.00098   0.00012   1.00761
   D34        3.07992   0.00022   0.00086  -0.00099   0.00020   3.08013
   D35        1.00957   0.00003   0.00060  -0.00093   0.00013   1.00969
   D36       -1.06742   0.00001   0.00081  -0.00099   0.00014  -1.06728
   D37        0.27599   0.00039   0.00027  -0.00023   0.00003   0.27601
   D38       -1.79437   0.00020   0.00001  -0.00017  -0.00005  -1.79442
   D39        2.41183   0.00018   0.00023  -0.00023  -0.00004   2.41179
   D40       -2.96532  -0.00003   0.00332   0.00032   0.00384  -2.96147
   D41        1.38762   0.00014   0.00259   0.00089   0.00387   1.39149
   D42        0.64078  -0.00013   0.00717  -0.00039   0.00614   0.64691
   D43        0.41585  -0.00004   0.00054   0.00006   0.00046   0.41632
   D44        2.51414   0.00002   0.00034  -0.00003   0.00042   2.51456
   D45       -1.70936   0.00007   0.00042   0.00004   0.00050  -1.70887
   D46        2.49221  -0.00010   0.00040   0.00009   0.00036   2.49257
   D47       -1.69268  -0.00004   0.00021   0.00001   0.00032  -1.69237
   D48        0.36699   0.00001   0.00029   0.00008   0.00040   0.36739
   D49        0.01242  -0.00010  -0.00010   0.00025   0.00080   0.01322
   D50        3.12141  -0.00010  -0.00007   0.00019   0.00069   3.12210
   D51       -1.54232   0.00003  -0.00120  -0.00015  -0.00028  -1.54261
   D52        1.54111  -0.00006   0.00137  -0.00046   0.00103   1.54213
   D53        1.85358  -0.00004  -0.00015  -0.00035  -0.00036   1.85322
   D54       -1.25551  -0.00004  -0.00017  -0.00029  -0.00026  -1.25577
   D55       -0.25528  -0.00006  -0.00031  -0.00016  -0.00039  -0.25568
   D56        2.91880  -0.00006  -0.00033  -0.00010  -0.00028   2.91852
   D57       -2.34003  -0.00001  -0.00028  -0.00025  -0.00041  -2.34043
   D58        0.83406  -0.00001  -0.00030  -0.00019  -0.00030   0.83376
   D59        3.10564   0.00000  -0.00013   0.00001  -0.00008   3.10556
   D60       -0.06765   0.00000  -0.00009  -0.00005  -0.00018  -0.06783
   D61        1.08424   0.00009   0.00159   0.00042   0.00232   1.08657
   D62        1.43804   0.00006   0.00185   0.00038   0.00240   1.44044
   D63       -1.98812   0.00020  -0.00047   0.00082   0.00089  -1.98723
   D64       -1.63432   0.00016  -0.00021   0.00078   0.00096  -1.63336
         Item               Value     Threshold  Converged?
 Maximum Force            0.000393     0.000450     YES
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.011166     0.001800     NO 
 RMS     Displacement     0.001176     0.001200     YES
 Predicted change in Energy=-5.488225D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 10:03:32 2021, MaxMem=  4294967296 cpu:        77.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.874229   -1.105037   -1.160197
      2          6           0       -2.822777    0.200268   -0.364175
      3          1           0       -1.883156   -1.379615   -1.507878
      4          1           0       -3.527491   -0.983371   -2.018659
      5          1           0       -3.268494   -1.920736   -0.563017
      6          7           0       -2.218639    1.274581   -1.162882
      7          1           0       -2.624142    2.177679   -0.950947
      8          1           0       -2.378642    1.115979   -2.147760
      9          6           0       -1.983365    0.004433    0.890423
     10          1           0       -3.831177    0.480293   -0.062437
     11          8           0       -2.501846   -0.688648    1.875677
     12          1           0       -3.414127   -0.946176    1.735609
     13          8           0       -0.854379    0.426169    0.984040
     14          1           0        1.648221   -0.323064    1.400557
     15          6           0        2.613367   -0.202362    0.917757
     16          7           0        1.750208    1.759399   -0.309501
     17          1           0        3.252632    0.403329    1.552095
     18          1           0        1.843184    2.138301    0.622657
     19          8           0        0.475709   -0.125209   -1.647682
     20          6           0        2.453256    0.479177   -0.443222
     21          1           0        3.077527   -1.178778    0.823800
     22          6           0        1.626012   -0.397419   -1.369551
     23          1           0        2.111330    2.467300   -0.934809
     24          8           0        2.158035   -1.490083   -1.848282
     25          1           0        3.433556    0.626037   -0.894648
     26          1           0        3.077480   -1.617134   -1.608284
     27         29           0       -0.239537    1.645797   -0.767943
     28         17           0       -0.497402    3.833979   -0.860292
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529745   0.000000
     3  H    1.085587   2.164942   0.000000
     4  H    1.085593   2.152891   1.766846   0.000000
     5  H    1.085096   2.176433   1.762025   1.750608   0.000000
     6  N    2.468276   1.468695   2.697467   2.746597   3.416443
     7  H    3.298872   2.072175   3.676081   3.456629   4.166856
     8  H    2.480686   2.053523   2.623537   2.396621   3.539052
     9  C    2.495918   1.522163   2.770826   3.438436   2.733189
    10  H    2.152696   1.089188   3.056688   2.461979   2.516374
    11  O    3.086840   2.431071   3.508369   4.037903   2.837784
    12  H    2.949987   2.464370   3.612748   3.756164   2.500932
    13  O    3.319961   2.396520   3.244825   4.260110   3.705307
    14  H    5.255616   4.835078   4.695308   6.238192   5.530123
    15  C    5.936870   5.599743   5.242934   6.851471   6.304109
    16  N    5.505824   4.831777   4.948824   6.188548   6.228566
    17  H    6.868051   6.373689   6.238481   7.787380   7.238788
    18  H    5.995982   5.147913   5.549823   6.750226   6.634068
    19  O    3.524173   3.554341   2.675318   4.110922   4.291791
    20  C    5.604095   5.283991   4.836638   6.355343   6.205832
    21  H    6.274160   6.174678   5.485020   7.193332   6.538023
    22  C    4.560342   4.599971   3.646657   5.227167   5.189140
    23  H    6.137442   5.459897   5.575221   6.699117   6.952381
    24  O    5.093663   5.465194   4.057007   5.710604   5.593262
    25  H    6.546395   6.293202   5.715429   7.232550   7.177291
    26  H    5.990481   6.297919   4.967334   6.647985   6.438644
    27  Cu   3.829172   2.987594   3.521663   4.391749   4.683667
    28  Cl   5.489365   4.342506   5.433346   5.807763   6.394065
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012391   0.000000
     8  H    1.010317   1.618592   0.000000
     9  C    2.425839   2.919629   3.259193   0.000000
    10  H    2.107641   2.264398   2.619642   2.132790   0.000000
    11  O    3.628679   4.027479   4.411338   1.311452   2.624849
    12  H    3.842161   4.195250   4.517219   1.914439   2.332749
    13  O    2.681470   3.153414   3.550688   1.208816   3.155847
    14  H    4.906760   5.480545   5.556710   3.681835   5.727961
    15  C    5.464311   6.048813   6.004629   4.601463   6.554307
    16  N    4.088405   4.440872   4.565149   4.296428   5.731405
    17  H    6.169682   6.629480   6.775547   5.292692   7.265878
    18  H    4.520240   4.736537   5.152103   4.389485   5.951195
    19  O    3.074728   3.924004   3.152451   3.536359   4.629136
    20  C    4.793452   5.377979   5.163158   4.656995   6.295958
    21  H    6.165651   6.850150   6.623131   5.197794   7.160176
    22  C    4.197575   4.987000   4.351234   4.277450   5.679774
    23  H    4.497025   4.744348   4.843260   5.115049   6.326343
    24  O    5.221917   6.093185   5.240485   5.185102   6.553036
    25  H    5.695601   6.253516   5.965901   5.737239   7.313697
    26  H    6.050560   6.880493   6.126190   5.872408   7.383656
    27  Cu   2.051981   2.450047   2.600072   2.912936   3.841356
    28  Cl   3.099151   2.697142   3.547416   4.465257   4.795606
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958226   0.000000
    13  O    2.179904   3.000083   0.000000
    14  H    4.193143   5.111545   2.645343   0.000000
    15  C    5.226804   6.128036   3.524869   1.085897   0.000000
    16  N    5.371024   6.178428   3.199160   2.696544   2.469759
    17  H    5.866100   6.804448   4.146172   1.767695   1.085313
    18  H    5.333009   6.196127   3.215407   2.588717   2.481727
    19  O    4.647296   5.220295   2.999852   3.271955   3.340211
    20  C    5.594116   6.419121   3.602823   2.165916   1.530488
    21  H    5.698778   6.559503   4.249872   1.762899   1.085201
    22  C    5.258853   5.945264   3.517105   2.771195   2.498939
    23  H    6.256216   7.022366   4.079660   3.668043   3.288029
    24  O    6.018692   6.647488   4.557269   3.489527   3.084887
    25  H    6.680726   7.502058   4.685702   3.058788   2.154940
    26  H    6.642962   7.332992   5.133687   3.573587   2.932212
    27  Cu   4.190036   4.802512   2.221479   3.484599   3.794250
    28  Cl   5.653094   6.172185   3.891293   5.195781   5.397257
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749862   0.000000
    18  H    1.010509   2.420852   0.000000
    19  O    2.639474   4.269569   3.485385   0.000000
    20  C    1.466672   2.150824   2.064214   2.393052   0.000000
    21  H    3.417460   1.750468   3.545007   3.740012   2.178044
    22  C    2.406449   3.438474   3.232017   1.214352   1.520144
    23  H    1.011209   3.427424   1.614262   3.147149   2.076344
    24  O    3.618468   4.042983   4.401119   2.175625   2.437075
    25  H    2.112006   2.463510   2.668040   3.143293   1.089193
    26  H    3.853501   3.755123   4.539150   2.999434   2.478214
    27  Cu   2.045032   4.372818   2.552265   2.102851   2.952554
    28  Cl   3.107893   5.625986   3.248508   4.152360   4.487207
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.743758   0.000000
    23  H    4.161746   2.937882   0.000000
    24  O    2.842956   1.306195   4.061712   0.000000
    25  H    2.517376   2.130777   2.267188   2.648460   0.000000
    26  H    2.471273   1.910879   4.250838   0.958707   2.380732
    27  Cu   4.638403   2.831420   2.495854   4.092582   3.814128
    28  Cl   6.383104   4.761613   2.945988   6.031012   5.073904
                   26         27         28
    26  H    0.000000
    27  Cu   4.728160   0.000000
    28  Cl   6.561547   2.205258   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.16D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.494375    1.763461    1.333118
      2          6           0       -2.571269    0.598689    0.344425
      3          1           0       -1.461326    1.985206    1.582396
      4          1           0       -3.028679    1.506103    2.242402
      5          1           0       -2.951719    2.660459    0.928566
      6          7           0       -1.883195   -0.584191    0.877730
      7          1           0       -2.328090   -1.445091    0.584719
      8          1           0       -1.907252   -0.582059    1.887758
      9          6           0       -1.904360    0.992048   -0.966102
     10          1           0       -3.615422    0.364307    0.141599
     11          8           0       -2.538755    1.827911   -1.752730
     12          1           0       -3.419741    2.055983   -1.452658
     13          8           0       -0.805104    0.595584   -1.275439
     14          1           0        1.631043    1.412795   -1.904081
     15          6           0        2.650057    1.222892   -1.580477
     16          7           0        1.927180   -0.910570   -0.567806
     17          1           0        3.188655    0.726763   -2.381522
     18          1           0        1.888295   -1.138854   -1.551424
     19          8           0        0.874257    0.735823    1.206333
     20          6           0        2.662570    0.336481   -0.332874
     21          1           0        3.138467    2.174913   -1.399442
     22          6           0        1.981231    1.053696    0.821343
     23          1           0        2.357209   -1.705645   -0.114514
     24          8           0        2.590308    2.060802    1.387833
     25          1           0        3.691972    0.125712   -0.046079
     26          1           0        3.471276    2.228223    1.048739
     27         29           0        0.018874   -0.879589    0.166744
     28         17           0       -0.259923   -3.056586   -0.048005
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5634002      0.4542536      0.3338863
 Leave Link  202 at Sat Jul 24 10:03:32 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.9552066398 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 10:03:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.80D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 10:03:32 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 10:03:32 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000481   -0.000016   -0.000226 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sat Jul 24 10:03:34 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49131299686    
 DIIS: error= 1.91D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49131299686     IErMin= 1 ErrMin= 1.91D-04
 ErrMax= 1.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.40D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=3.20D-04 MaxDP=3.42D-02              OVMax= 5.38D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.45D-04    CP:  9.97D-01
 E= -2747.49131802410     Delta-E=       -0.000005027242 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49131802410     IErMin= 2 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 4.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-01 0.103D+01
 Coeff:     -0.268D-01 0.103D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.24D-05 MaxDP=4.05D-03 DE=-5.03D-06 OVMax= 1.63D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.97D-01  1.08D+00
 E= -2747.49131823347     Delta-E=       -0.000000209367 Rises=F Damp=F
 DIIS: error= 7.55D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49131823347     IErMin= 3 ErrMin= 7.55D-06
 ErrMax= 7.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 3.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-01 0.390D+00 0.625D+00
 Coeff:     -0.157D-01 0.390D+00 0.625D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.72D-03 DE=-2.09D-07 OVMax= 6.06D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.79D-06    CP:  9.97D-01  1.11D+00  1.28D+00
 E= -2747.49131827745     Delta-E=       -0.000000043980 Rises=F Damp=F
 DIIS: error= 8.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49131827745     IErMin= 3 ErrMin= 7.55D-06
 ErrMax= 8.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-08 BMatP= 1.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.125D+00 0.351D+00 0.774D+00
 Coeff:      0.122D-03-0.125D+00 0.351D+00 0.774D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=6.17D-04 DE=-4.40D-08 OVMax= 7.48D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  9.97D-01  1.11D+00  1.39D+00  7.44D-01
 E= -2747.49131831021     Delta-E=       -0.000000032755 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49131831021     IErMin= 5 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 7.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-03-0.727D-01 0.940D-01 0.288D+00 0.690D+00
 Coeff:      0.976D-03-0.727D-01 0.940D-01 0.288D+00 0.690D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.91D-06 MaxDP=2.09D-04 DE=-3.28D-08 OVMax= 4.19D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.97D-01  1.11D+00  1.39D+00  7.53D-01  1.28D+00
 E= -2747.49131832376     Delta-E=       -0.000000013557 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49131832376     IErMin= 6 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 1.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-03 0.578D-01-0.213D+00-0.427D+00 0.302D+00 0.128D+01
 Coeff:      0.269D-03 0.578D-01-0.213D+00-0.427D+00 0.302D+00 0.128D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.30D-06 MaxDP=7.36D-04 DE=-1.36D-08 OVMax= 9.01D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.97D-01  1.11D+00  1.33D+00  5.19D-01  2.38D+00
                    CP:  2.34D+00
 E= -2747.49131834956     Delta-E=       -0.000000025801 Rises=F Damp=F
 DIIS: error= 5.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49131834956     IErMin= 7 ErrMin= 5.41D-06
 ErrMax= 5.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 9.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.912D-03 0.118D+00-0.239D+00-0.571D+00-0.575D+00 0.806D+00
 Coeff-Com:  0.146D+01
 Coeff:     -0.912D-03 0.118D+00-0.239D+00-0.571D+00-0.575D+00 0.806D+00
 Coeff:      0.146D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=1.16D-03 DE=-2.58D-08 OVMax= 1.54D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  9.97D-01  1.12D+00  1.20D+00  3.43D-01  3.00D+00
                    CP:  3.00D+00  2.72D+00
 E= -2747.49131838226     Delta-E=       -0.000000032696 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49131838226     IErMin= 8 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 6.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-03-0.133D-01 0.900D-01 0.178D+00-0.311D+00-0.788D+00
 Coeff-Com:  0.289D+00 0.156D+01
 Coeff:     -0.416D-03-0.133D-01 0.900D-01 0.178D+00-0.311D+00-0.788D+00
 Coeff:      0.289D+00 0.156D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.19D-06 MaxDP=1.28D-03 DE=-3.27D-08 OVMax= 1.53D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.97D-01  1.13D+00  1.02D+00  1.09D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.49131840065     Delta-E=       -0.000000018386 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49131840065     IErMin= 9 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.602D-01 0.145D+00 0.340D+00 0.103D+00-0.735D+00
 Coeff-Com: -0.523D+00 0.766D+00 0.965D+00
 Coeff:      0.216D-03-0.602D-01 0.145D+00 0.340D+00 0.103D+00-0.735D+00
 Coeff:     -0.523D+00 0.766D+00 0.965D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.12D-06 MaxDP=6.65D-04 DE=-1.84D-08 OVMax= 8.88D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.97D-01  1.13D+00  9.31D-01  1.71D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.49131840427     Delta-E=       -0.000000003624 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49131840427     IErMin=10 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 8.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.176D-01 0.296D-01 0.793D-01 0.796D-01-0.844D-01
 Coeff-Com: -0.229D+00-0.235D-01 0.310D+00 0.856D+00
 Coeff:      0.149D-03-0.176D-01 0.296D-01 0.793D-01 0.796D-01-0.844D-01
 Coeff:     -0.229D+00-0.235D-01 0.310D+00 0.856D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.63D-04 DE=-3.62D-09 OVMax= 2.13D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  9.97D-01  1.13D+00  9.15D-01  1.52D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00  1.64D+00
 E= -2747.49131840446     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49131840446     IErMin=11 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-06 0.620D-02-0.177D-01-0.389D-01-0.295D-03 0.108D+00
 Coeff-Com:  0.331D-01-0.136D+00-0.956D-01 0.211D+00 0.931D+00
 Coeff:     -0.508D-06 0.620D-02-0.177D-01-0.389D-01-0.295D-03 0.108D+00
 Coeff:      0.331D-01-0.136D+00-0.956D-01 0.211D+00 0.931D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.22D-07 MaxDP=4.85D-05 DE=-1.94D-10 OVMax= 5.80D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  9.97D-01  1.13D+00  9.11D-01  2.25D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.80D+00
                    CP:  1.31D+00
 E= -2747.49131840457     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49131840457     IErMin=12 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-04 0.434D-02-0.892D-02-0.219D-01-0.135D-01 0.400D-01
 Coeff-Com:  0.438D-01-0.276D-01-0.733D-01-0.899D-01 0.228D+00 0.919D+00
 Coeff:     -0.243D-04 0.434D-02-0.892D-02-0.219D-01-0.135D-01 0.400D-01
 Coeff:      0.438D-01-0.276D-01-0.733D-01-0.899D-01 0.228D+00 0.919D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.91D-08 MaxDP=7.85D-06 DE=-1.02D-10 OVMax= 3.81D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  9.97D-01  1.13D+00  9.11D-01  2.43D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.83D+00
                    CP:  1.40D+00  1.34D+00
 E= -2747.49131840456     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.49131840457     IErMin=13 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-05-0.229D-02 0.784D-02 0.165D-01-0.576D-02-0.527D-01
 Coeff-Com: -0.460D-02 0.773D-01 0.318D-01-0.171D+00-0.510D+00 0.355D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.880D-05-0.229D-02 0.784D-02 0.165D-01-0.576D-02-0.527D-01
 Coeff:     -0.460D-02 0.773D-01 0.318D-01-0.171D+00-0.510D+00 0.355D+00
 Coeff:      0.126D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.87D-08 MaxDP=7.46D-06 DE= 6.37D-12 OVMax= 5.93D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.76D-08    CP:  9.97D-01  1.13D+00  9.12D-01  2.82D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.84D+00
                    CP:  1.46D+00  1.70D+00  2.11D+00
 E= -2747.49131840468     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49131840468     IErMin=14 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04-0.673D-02 0.156D-01 0.362D-01 0.160D-01-0.817D-01
 Coeff-Com: -0.551D-01 0.746D-01 0.109D+00 0.213D-01-0.575D+00-0.999D+00
 Coeff-Com:  0.709D+00 0.174D+01
 Coeff:      0.261D-04-0.673D-02 0.156D-01 0.362D-01 0.160D-01-0.817D-01
 Coeff:     -0.551D-01 0.746D-01 0.109D+00 0.213D-01-0.575D+00-0.999D+00
 Coeff:      0.709D+00 0.174D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.22D-05 DE=-1.17D-10 OVMax= 1.15D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  9.97D-01  1.13D+00  9.13D-01  3.45D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00  1.85D+00
                    CP:  1.49D+00  2.14D+00  3.00D+00  2.86D+00
 E= -2747.49131840470     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 6.03D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49131840470     IErMin=15 ErrMin= 6.03D-08
 ErrMax= 6.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 6.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-05 0.164D-03-0.159D-02-0.350D-02 0.867D-02 0.124D-01
 Coeff-Com: -0.255D-02-0.359D-01-0.129D-02 0.979D-01 0.199D+00-0.329D+00
 Coeff-Com: -0.579D+00 0.244D+00 0.139D+01
 Coeff:      0.890D-05 0.164D-03-0.159D-02-0.350D-02 0.867D-02 0.124D-01
 Coeff:     -0.255D-02-0.359D-01-0.129D-02 0.979D-01 0.199D+00-0.329D+00
 Coeff:     -0.579D+00 0.244D+00 0.139D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.43D-08 MaxDP=1.04D-05 DE=-1.82D-11 OVMax= 7.60D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.94D-08    CP:  9.97D-01  1.13D+00  9.15D-01  3.85D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.84D+00
                    CP:  1.52D+00  2.37D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2747.49131840470     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.09D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49131840470     IErMin=16 ErrMin= 2.09D-08
 ErrMax= 2.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 1.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-05 0.141D-02-0.348D-02-0.818D-02-0.120D-02 0.179D-01
 Coeff-Com:  0.123D-01-0.228D-01-0.228D-01 0.162D-01 0.159D+00 0.131D+00
 Coeff-Com: -0.268D+00-0.292D+00 0.280D+00 0.100D+01
 Coeff:     -0.347D-05 0.141D-02-0.348D-02-0.818D-02-0.120D-02 0.179D-01
 Coeff:      0.123D-01-0.228D-01-0.228D-01 0.162D-01 0.159D+00 0.131D+00
 Coeff:     -0.268D+00-0.292D+00 0.280D+00 0.100D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=2.84D-06 DE=-5.46D-12 OVMax= 1.92D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.28D-09    CP:  9.97D-01  1.13D+00  9.16D-01  3.95D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.83D+00
                    CP:  1.53D+00  2.39D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.28D+00
 E= -2747.49131840467     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.02D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.49131840470     IErMin=17 ErrMin= 1.02D-08
 ErrMax= 1.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-14 BMatP= 2.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.170D-03-0.215D-03-0.749D-03-0.885D-03-0.378D-03
 Coeff-Com:  0.305D-02 0.161D-02-0.292D-02-0.115D-01-0.493D-02 0.623D-01
 Coeff-Com:  0.402D-01-0.717D-01-0.150D+00 0.141D+00 0.995D+00
 Coeff:     -0.161D-05 0.170D-03-0.215D-03-0.749D-03-0.885D-03-0.378D-03
 Coeff:      0.305D-02 0.161D-02-0.292D-02-0.115D-01-0.493D-02 0.623D-01
 Coeff:      0.402D-01-0.717D-01-0.150D+00 0.141D+00 0.995D+00
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.44D-09 MaxDP=1.23D-06 DE= 2.73D-11 OVMax= 4.47D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.85D-09    CP:  9.97D-01  1.13D+00  9.16D-01  3.91D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.83D+00
                    CP:  1.53D+00  2.39D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.30D+00  1.20D+00
 E= -2747.49131840468     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 7.71D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.49131840470     IErMin=18 ErrMin= 7.71D-09
 ErrMax= 7.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-14 BMatP= 8.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.478D-03 0.119D-02 0.271D-02 0.657D-03-0.633D-02
 Coeff-Com: -0.384D-02 0.735D-02 0.763D-02-0.543D-02-0.531D-01-0.398D-01
 Coeff-Com:  0.877D-01 0.949D-01-0.952D-01-0.329D+00-0.188D-01 0.135D+01
 Coeff:      0.118D-05-0.478D-03 0.119D-02 0.271D-02 0.657D-03-0.633D-02
 Coeff:     -0.384D-02 0.735D-02 0.763D-02-0.543D-02-0.531D-01-0.398D-01
 Coeff:      0.877D-01 0.949D-01-0.952D-01-0.329D+00-0.188D-01 0.135D+01
 Gap=     0.309 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.01D-09 MaxDP=7.08D-07 DE=-3.64D-12 OVMax= 3.40D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49131840     A.U. after   18 cycles
            NFock= 18  Conv=0.60D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739261367552D+03 PE=-9.697745683924D+03 EE= 2.616037791328D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 10:06:07 2021, MaxMem=  4294967296 cpu:      2446.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15415954D+03


 **** Warning!!: The largest beta MO coefficient is  0.16686238D+03

 Leave Link  801 at Sat Jul 24 10:06:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 10:06:09 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 10:06:09 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 10:10:40 2021, MaxMem=  4294967296 cpu:      4283.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-01 2.31D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.76D-03 6.92D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.69D-05 1.41D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.11D-07 6.42D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.70D-09 7.52D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.25D-11 7.14D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-13 5.60D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.27D-15 5.54D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-15 4.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 10:28:56 2021, MaxMem=  4294967296 cpu:     17509.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 10:28:57 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 10:28:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 10:32:49 2021, MaxMem=  4294967296 cpu:      3702.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.84630293D-01 2.49462545D+00 2.77188590D-01
 Polarizability= 1.34445718D+02 7.56735222D-01 1.28578244D+02
                -5.73784485D+00 1.32738408D+00 1.04461917D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001658   -0.000005791   -0.000000189
      2        6           0.000008857    0.000003687   -0.000001612
      3        1          -0.000004588    0.000003673   -0.000001266
      4        1           0.000000468    0.000001104   -0.000000151
      5        1          -0.000002704   -0.000000463   -0.000000042
      6        7          -0.000019887    0.000021285   -0.000013922
      7        1          -0.000009713   -0.000008568    0.000002100
      8        1           0.000002534   -0.000001449   -0.000000107
      9        6          -0.000022159   -0.000001467   -0.000007974
     10        1          -0.000000070   -0.000001372    0.000001617
     11        8           0.000002555   -0.000002446    0.000004927
     12        1          -0.000000096    0.000000474   -0.000000937
     13        8          -0.000012407   -0.000017200    0.000010077
     14        1           0.000063550   -0.000001543   -0.000049925
     15        6          -0.000061358    0.000035681   -0.000063696
     16        7           0.000296890    0.000210726    0.000051923
     17        1          -0.000006463    0.000004640    0.000007948
     18        1           0.000028640    0.000001533    0.000019715
     19        8           0.000120619   -0.000127776   -0.000082983
     20        6           0.000040623   -0.000098696    0.000058898
     21        1          -0.000012981   -0.000003904   -0.000009557
     22        6          -0.000105475    0.000038459    0.000034234
     23        1           0.000092987    0.000010872    0.000008849
     24        8          -0.000020885    0.000025664    0.000006867
     25        1          -0.000008983    0.000023267    0.000004755
     26        1           0.000001237    0.000000158    0.000001865
     27       29          -0.000446589   -0.000112240    0.000051158
     28       17           0.000073738    0.000001690   -0.000032571
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000446589 RMS     0.000073454
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 10:32:49 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000398019 RMS     0.000076836
 Search for a local minimum.
 Step number  35 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76836D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.02D-07 DEPred=-5.49D-07 R= 1.10D+00
 Trust test= 1.10D+00 RLast= 1.23D-02 DXMaxT set to 1.70D+00
 ITU=  0  1  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1  1
 ITU=  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00066   0.00181   0.00219   0.00257   0.00275
     Eigenvalues ---    0.00348   0.00450   0.00707   0.01244   0.01301
     Eigenvalues ---    0.01595   0.02280   0.02598   0.02710   0.03002
     Eigenvalues ---    0.03167   0.03651   0.03885   0.04278   0.04525
     Eigenvalues ---    0.04538   0.04758   0.04926   0.05151   0.05240
     Eigenvalues ---    0.05505   0.05771   0.05826   0.05971   0.06457
     Eigenvalues ---    0.07154   0.08625   0.09589   0.10313   0.13188
     Eigenvalues ---    0.13733   0.14059   0.16060   0.16296   0.16502
     Eigenvalues ---    0.16550   0.16707   0.16889   0.17419   0.19168
     Eigenvalues ---    0.20366   0.20620   0.20921   0.22168   0.22724
     Eigenvalues ---    0.27082   0.27418   0.29340   0.31437   0.32013
     Eigenvalues ---    0.34623   0.34959   0.35055   0.36127   0.36208
     Eigenvalues ---    0.36233   0.36629   0.36724   0.36913   0.39743
     Eigenvalues ---    0.42278   0.44722   0.47417   0.47432   0.47739
     Eigenvalues ---    0.47936   0.51079   0.52569   0.56279   0.56405
     Eigenvalues ---    0.87919   0.90641   2.77738
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.62481982D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.89D-05 SmlDif=  1.00D-05
 RMS Error=  0.2114636781D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    5.92343   -4.06146   -0.76237   -0.10010    0.00049
 Iteration  1 RMS(Cart)=  0.00591363 RMS(Int)=  0.00006187
 Iteration  2 RMS(Cart)=  0.00011479 RMS(Int)=  0.00002957
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002957
 ITry= 1 IFail=0 DXMaxC= 5.69D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89080   0.00000   0.00003   0.00000   0.00003   2.89082
    R2        2.05146  -0.00001   0.00001   0.00000   0.00001   2.05147
    R3        2.05147   0.00000  -0.00002   0.00000  -0.00002   2.05146
    R4        2.05053   0.00000   0.00001   0.00000   0.00001   2.05054
    R5        2.77543   0.00000  -0.00010   0.00000  -0.00010   2.77533
    R6        2.87647   0.00002  -0.00013   0.00000  -0.00013   2.87634
    R7        2.05827   0.00000   0.00000   0.00000   0.00000   2.05826
    R8        1.91314   0.00000  -0.00006   0.00000  -0.00006   1.91308
    R9        1.90922   0.00000   0.00002   0.00000   0.00002   1.90925
   R10        2.47829   0.00000  -0.00031   0.00000  -0.00031   2.47797
   R11        2.28433   0.00004   0.00031   0.00000   0.00032   2.28465
   R12        1.81078   0.00000   0.00003   0.00000   0.00003   1.81081
   R13        4.19799   0.00002  -0.00638  -0.00011  -0.00649   4.19149
   R14        2.05205  -0.00002  -0.00017  -0.00002  -0.00015   2.05189
   R15        9.81860  -0.00004   0.02284   0.00010   0.02294   9.84154
   R16        2.05094   0.00000   0.00002   0.00000   0.00002   2.05097
   R17        2.89220  -0.00008  -0.00039  -0.00002  -0.00036   2.89184
   R18        2.05073   0.00000  -0.00001   0.00000  -0.00001   2.05072
   R19       10.19934   0.00008   0.01166   0.00003   0.01164  10.21097
   R20        1.90959   0.00002   0.00000   0.00000   0.00000   1.90958
   R21        2.77161   0.00000   0.00019  -0.00001   0.00018   2.77179
   R22        1.91091   0.00004   0.00009   0.00000   0.00009   1.91100
   R23        2.29479   0.00008  -0.00044   0.00001  -0.00043   2.29437
   R24        3.97381   0.00005   0.00756   0.00002   0.00761   3.98142
   R25        2.87266   0.00020   0.00014   0.00002   0.00013   2.87279
   R26        2.05828  -0.00001  -0.00002   0.00000  -0.00002   2.05826
   R27        2.46835  -0.00003   0.00032   0.00000   0.00032   2.46867
   R28        1.81169   0.00000  -0.00003   0.00000  -0.00003   1.81166
   R29        4.16733   0.00006   0.00003  -0.00004   0.00005   4.16738
    A1        1.93026   0.00000   0.00002   0.00000   0.00002   1.93028
    A2        1.91357   0.00000  -0.00011   0.00000  -0.00012   1.91345
    A3        1.94688   0.00000   0.00005   0.00000   0.00005   1.94693
    A4        1.90123   0.00000   0.00003   0.00000   0.00003   1.90126
    A5        1.89424   0.00000   0.00003   0.00000   0.00002   1.89427
    A6        1.87633   0.00000  -0.00001   0.00000  -0.00001   1.87632
    A7        1.93372   0.00000   0.00008   0.00000   0.00008   1.93380
    A8        1.91523  -0.00001   0.00024   0.00000   0.00025   1.91547
    A9        1.90963   0.00000   0.00008   0.00000   0.00008   1.90971
   A10        1.89178   0.00003  -0.00069   0.00000  -0.00070   1.89108
   A11        1.92136  -0.00001   0.00027   0.00000   0.00027   1.92163
   A12        1.89157  -0.00001   0.00002  -0.00001   0.00002   1.89158
   A13        1.95401  -0.00002   0.00052   0.00000   0.00052   1.95453
   A14        1.92853   0.00000   0.00058   0.00001   0.00059   1.92912
   A15        1.85529   0.00000  -0.00044   0.00000  -0.00044   1.85485
   A16        2.05916  -0.00003   0.00055   0.00000   0.00055   2.05971
   A17        2.13411   0.00007  -0.00035   0.00000  -0.00035   2.13376
   A18        2.08913  -0.00004  -0.00018   0.00000  -0.00019   2.08895
   A19        1.99173   0.00000   0.00005   0.00000   0.00006   1.99178
   A20        1.97030   0.00007   0.00086   0.00001   0.00087   1.97117
   A21        1.90253  -0.00002  -0.00008  -0.00001  -0.00008   1.90245
   A22        1.93038   0.00008  -0.00007  -0.00002  -0.00007   1.93031
   A23        1.89509   0.00003  -0.00021   0.00000  -0.00019   1.89490
   A24        1.91011  -0.00004   0.00035  -0.00001   0.00031   1.91042
   A25        1.87634   0.00001   0.00012  -0.00002   0.00010   1.87643
   A26        1.68572   0.00011   0.00231  -0.00003   0.00229   1.68801
   A27        1.94811  -0.00006  -0.00010   0.00005  -0.00006   1.94805
   A28        0.81445   0.00004  -0.00687  -0.00004  -0.00694   0.80751
   A29        2.67008  -0.00011  -0.00502   0.00004  -0.00505   2.66502
   A30        1.94689  -0.00003  -0.00068   0.00000  -0.00067   1.94622
   A31        1.84947   0.00002   0.00005   0.00000   0.00006   1.84952
   A32        1.96437  -0.00009  -0.00024   0.00000  -0.00024   1.96413
   A33        1.99891  -0.00008  -0.00049  -0.00002  -0.00054   1.99837
   A34        1.93667  -0.00008  -0.00003  -0.00003  -0.00005   1.93663
   A35        1.91986  -0.00002  -0.00079   0.00008  -0.00067   1.91919
   A36        1.91181   0.00003   0.00015  -0.00001   0.00012   1.91193
   A37        1.87344   0.00021   0.00081   0.00001   0.00079   1.87423
   A38        1.92999  -0.00015  -0.00034  -0.00001  -0.00035   1.92964
   A39        1.89123   0.00001   0.00020  -0.00004   0.00017   1.89140
   A40        2.12444   0.00021   0.00073   0.00001   0.00068   2.12512
   A41        2.08219  -0.00012   0.00003   0.00000   0.00006   2.08226
   A42        2.07610  -0.00010  -0.00078  -0.00001  -0.00076   2.07534
   A43        1.99296   0.00000  -0.00004   0.00000  -0.00004   1.99292
   A44        1.53249   0.00004   0.00071  -0.00004   0.00062   1.53310
   A45        2.14770   0.00003   0.01598   0.00013   0.01606   2.16376
   A46        2.60201  -0.00007  -0.01658  -0.00008  -0.01659   2.58542
   A47        0.53475   0.00008  -0.00629   0.00004  -0.00624   0.52852
   A48        0.60368   0.00006  -0.00240   0.00003  -0.00237   0.60132
    D1        0.97709   0.00001  -0.00024  -0.00001  -0.00024   0.97685
    D2       -1.11127  -0.00002   0.00042  -0.00001   0.00041  -1.11086
    D3        3.09865   0.00000   0.00020  -0.00001   0.00020   3.09885
    D4       -1.11975   0.00001  -0.00021  -0.00001  -0.00022  -1.11997
    D5        3.07508  -0.00001   0.00044  -0.00001   0.00043   3.07551
    D6        1.00181   0.00000   0.00023  -0.00001   0.00022   1.00203
    D7        3.08708   0.00002  -0.00015  -0.00001  -0.00016   3.08692
    D8        0.99872  -0.00001   0.00050  -0.00001   0.00049   0.99921
    D9       -1.07455   0.00000   0.00028  -0.00001   0.00028  -1.07427
   D10        2.55872  -0.00001  -0.00203  -0.00004  -0.00207   2.55664
   D11        0.49434   0.00000  -0.00219  -0.00005  -0.00224   0.49210
   D12       -1.62211   0.00000  -0.00212  -0.00004  -0.00216  -1.62427
   D13        2.59670   0.00000  -0.00229  -0.00004  -0.00233   2.59437
   D14        0.44407   0.00000  -0.00236  -0.00005  -0.00240   0.44167
   D15       -1.62031   0.00000  -0.00252  -0.00005  -0.00257  -1.62288
   D16       -1.28827   0.00000   0.00132   0.00004   0.00137  -1.28690
   D17        1.81071   0.00000   0.00176   0.00005   0.00181   1.81252
   D18        2.88110  -0.00001   0.00151   0.00004   0.00155   2.88265
   D19       -0.30311  -0.00001   0.00194   0.00005   0.00199  -0.30112
   D20        0.79611  -0.00001   0.00157   0.00004   0.00161   0.79773
   D21       -2.38810  -0.00001   0.00201   0.00005   0.00206  -2.38605
   D22       -0.09160   0.00000   0.00086   0.00002   0.00088  -0.09072
   D23        3.09148   0.00000   0.00044   0.00001   0.00045   3.09193
   D24        0.09042  -0.00003  -0.00312  -0.00004  -0.00316   0.08726
   D25       -3.09450  -0.00003  -0.00265  -0.00004  -0.00269  -3.09719
   D26       -1.57768  -0.00005   0.00076   0.00003   0.00086  -1.57682
   D27        1.59875   0.00001  -0.00001  -0.00001  -0.00009   1.59866
   D28        0.96815   0.00017   0.00099  -0.00001   0.00098   0.96913
   D29       -1.10228  -0.00002   0.00050  -0.00006   0.00046  -1.10182
   D30        3.10393  -0.00004   0.00064  -0.00005   0.00059   3.10452
   D31       -1.12817   0.00017   0.00091   0.00002   0.00093  -1.12724
   D32        3.08458  -0.00003   0.00043  -0.00003   0.00041   3.08499
   D33        1.00761  -0.00004   0.00056  -0.00002   0.00054   1.00815
   D34        3.08013   0.00022   0.00059   0.00002   0.00064   3.08077
   D35        1.00969   0.00003   0.00011  -0.00003   0.00013   1.00982
   D36       -1.06728   0.00001   0.00025  -0.00002   0.00026  -1.06702
   D37        0.27601   0.00040   0.00040  -0.00003   0.00038   0.27640
   D38       -1.79442   0.00020  -0.00008  -0.00008  -0.00013  -1.79455
   D39        2.41179   0.00019   0.00006  -0.00007   0.00000   2.41179
   D40       -2.96147  -0.00004   0.02120  -0.00005   0.02117  -2.94030
   D41        1.39149   0.00014   0.02136  -0.00007   0.02135   1.41284
   D42        0.64691  -0.00014   0.03104   0.00001   0.03098   0.67790
   D43        0.41632  -0.00004   0.00350  -0.00021   0.00328   0.41959
   D44        2.51456   0.00002   0.00303  -0.00012   0.00292   2.51748
   D45       -1.70887   0.00007   0.00356  -0.00017   0.00340  -1.70547
   D46        2.49257  -0.00010   0.00293  -0.00020   0.00272   2.49529
   D47       -1.69237  -0.00004   0.00246  -0.00011   0.00236  -1.69001
   D48        0.36739   0.00001   0.00299  -0.00016   0.00284   0.37023
   D49        0.01322  -0.00010   0.00324  -0.00022   0.00312   0.01634
   D50        3.12210  -0.00011   0.00271  -0.00015   0.00264   3.12474
   D51       -1.54261   0.00002  -0.00289   0.00010  -0.00266  -1.54526
   D52        1.54213  -0.00006   0.00070   0.00018   0.00094   1.54308
   D53        1.85322  -0.00004  -0.00244   0.00023  -0.00220   1.85102
   D54       -1.25577  -0.00004  -0.00192   0.00016  -0.00173  -1.25750
   D55       -0.25568  -0.00006  -0.00244   0.00021  -0.00223  -0.25790
   D56        2.91852  -0.00006  -0.00192   0.00014  -0.00176   2.91676
   D57       -2.34043  -0.00001  -0.00260   0.00023  -0.00235  -2.34278
   D58        0.83376  -0.00001  -0.00208   0.00017  -0.00188   0.83188
   D59        3.10556   0.00000  -0.00049  -0.00002  -0.00050   3.10506
   D60       -0.06783   0.00000  -0.00099   0.00005  -0.00095  -0.06878
   D61        1.08657   0.00010   0.01453   0.00013   0.01475   1.10132
   D62        1.44044   0.00006   0.01409   0.00012   0.01419   1.45463
   D63       -1.98723   0.00020   0.01100   0.00004   0.01114  -1.97609
   D64       -1.63336   0.00016   0.01057   0.00002   0.01058  -1.62278
         Item               Value     Threshold  Converged?
 Maximum Force            0.000398     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.056897     0.001800     NO 
 RMS     Displacement     0.005936     0.001200     NO 
 Predicted change in Energy=-3.126019D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 10:32:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.876589   -1.103554   -1.160281
      2          6           0       -2.824967    0.200623   -0.362396
      3          1           0       -1.885627   -1.377542   -1.508759
      4          1           0       -3.530202   -0.980602   -2.018281
      5          1           0       -3.270598   -1.920175   -0.564187
      6          7           0       -2.220999    1.276105   -1.159556
      7          1           0       -2.627486    2.178799   -0.947937
      8          1           0       -2.379062    1.118378   -2.144900
      9          6           0       -1.984658    0.003604    0.891333
     10          1           0       -3.833225    0.480065   -0.059650
     11          8           0       -2.500885   -0.692081    1.875713
     12          1           0       -3.412617   -0.951669    1.735766
     13          8           0       -0.856319    0.427533    0.985027
     14          1           0        1.648710   -0.327162    1.399962
     15          6           0        2.613944   -0.204110    0.918115
     16          7           0        1.749620    1.759077   -0.305797
     17          1           0        3.251842    0.401220    1.554193
     18          1           0        1.845054    2.137398    0.626347
     19          8           0        0.476582   -0.128196   -1.645750
     20          6           0        2.453673    0.479513   -0.441584
     21          1           0        3.079418   -1.179746    0.822626
     22          6           0        1.627763   -0.397191   -1.369113
     23          1           0        2.108876    2.467466   -0.931707
     24          8           0        2.162964   -1.487481   -1.850170
     25          1           0        3.433934    0.628248   -0.892460
     26          1           0        3.083117   -1.611725   -1.611484
     27         29           0       -0.242283    1.645238   -0.764220
     28         17           0       -0.488867    3.833058   -0.890401
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529759   0.000000
     3  H    1.085593   2.164974   0.000000
     4  H    1.085584   2.152813   1.766862   0.000000
     5  H    1.085099   2.176485   1.762048   1.750594   0.000000
     6  N    2.468315   1.468641   2.697454   2.746661   3.416479
     7  H    3.298634   2.072448   3.675927   3.455770   4.166827
     8  H    2.480724   2.053881   2.622550   2.397263   3.539250
     9  C    2.496089   1.522095   2.770887   3.438491   2.733698
    10  H    2.152764   1.089187   3.056757   2.462033   2.516398
    11  O    3.086700   2.431271   3.507571   4.038060   2.837919
    12  H    2.949149   2.464831   3.611096   3.756000   2.499591
    13  O    3.320853   2.396375   3.246035   4.260558   3.706823
    14  H    5.256991   4.837174   4.696327   6.239591   5.531289
    15  C    5.939249   5.602256   5.245265   6.853897   6.306341
    16  N    5.506960   4.833097   4.949799   6.189908   6.229466
    17  H    6.869525   6.375042   6.240132   7.788974   7.240071
    18  H    5.999143   5.151486   5.552608   6.753470   6.637105
    19  O    3.525728   3.557436   2.675754   4.113356   4.292124
    20  C    5.606631   5.286596   4.839115   6.358040   6.208125
    21  H    6.277877   6.178306   5.488729   7.197047   6.541727
    22  C    4.564181   4.604093   3.650273   5.231290   5.192430
    23  H    6.136716   5.459442   5.574327   6.698434   6.951633
    24  O    5.101024   5.471986   4.064448   5.718158   5.600409
    25  H    6.549318   6.295846   5.718456   7.235680   7.180040
    26  H    5.998326   6.304783   4.975320   6.655809   6.446834
    27  Cu   3.827831   2.986408   3.520243   4.390685   4.682187
    28  Cl   5.490372   4.350947   5.429885   5.804580   6.398760
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012359   0.000000
     8  H    1.010329   1.618311   0.000000
     9  C    2.425132   2.920208   3.258372   0.000000
    10  H    2.107783   2.264632   2.621127   2.132741   0.000000
    11  O    3.628354   4.028769   4.411115   1.311286   2.625773
    12  H    3.842633   4.197443   4.518064   1.914336   2.334586
    13  O    2.679862   3.152826   3.548585   1.208984   3.155325
    14  H    4.908793   5.484371   5.556850   3.683676   5.730070
    15  C    5.466665   6.052520   6.005094   4.603369   6.556685
    16  N    4.089985   4.443823   4.564955   4.296468   5.732767
    17  H    6.171048   6.632265   6.775299   5.293242   7.266972
    18  H    4.523722   4.741698   5.153773   4.392037   5.954847
    19  O    3.079836   3.929938   3.155598   3.537212   4.632509
    20  C    4.796102   5.381648   5.163793   4.658534   6.298489
    21  H    6.168847   6.854449   6.624394   5.200952   7.163660
    22  C    4.202000   4.992020   4.353555   4.280168   5.683896
    23  H    4.496562   4.745178   4.840812   5.113816   6.326043
    24  O    5.228144   6.099512   5.244747   5.190563   6.559839
    25  H    5.698186   6.256844   5.966553   5.738748   7.316224
    26  H    6.056191   6.886172   6.129714   5.878412   7.390505
    27  Cu   2.051308   2.451047   2.598015   2.910617   3.840432
    28  Cl   3.100118   2.704362   3.537809   4.480701   4.808060
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958241   0.000000
    13  O    2.179783   3.000077   0.000000
    14  H    4.192689   5.110753   2.648945   0.000000
    15  C    5.226528   6.127548   3.527915   1.085816   0.000000
    16  N    5.369726   6.177768   3.198461   2.696700   2.469639
    17  H    5.864516   6.802815   4.147485   1.767586   1.085326
    18  H    5.334234   6.198084   3.217096   2.590577   2.481729
    19  O    4.645856   5.219064   3.001075   3.269531   3.338785
    20  C    5.593759   6.418917   3.604715   2.165637   1.530297
    21  H    5.699701   6.559906   4.254380   1.762709   1.085196
    22  C    5.259429   5.945852   3.520343   2.770040   2.498249
    23  H    6.254138   7.020882   4.077693   3.668567   3.288503
    24  O    6.022156   6.650800   4.563080   3.489148   3.084449
    25  H    6.680429   7.501931   4.687379   3.058600   2.154851
    26  H    6.647358   7.337187   5.140001   3.574414   2.932640
    27  Cu   4.187313   4.800508   2.218043   3.485671   3.795837
    28  Cl   5.672432   6.191823   3.905105   5.207920   5.403414
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749547   0.000000
    18  H    1.010508   2.419558   0.000000
    19  O    2.641571   4.268721   3.488275   0.000000
    20  C    1.466769   2.150890   2.063850   2.393369   0.000000
    21  H    3.417365   1.750535   3.544802   3.738100   2.177826
    22  C    2.407277   3.438140   3.233144   1.214127   1.520213
    23  H    1.011258   3.428621   1.614336   3.148286   2.076310
    24  O    3.618851   4.042590   4.401585   2.175621   2.436738
    25  H    2.111838   2.463901   2.666242   3.144135   1.089184
    26  H    3.852965   3.755253   4.538349   2.999343   2.477528
    27  Cu   2.047142   4.373960   2.555949   2.106878   2.954858
    28  Cl   3.107086   5.634399   3.259290   4.146587   4.483998
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.742884   0.000000
    23  H    4.161946   2.937525   0.000000
    24  O    2.842257   1.306364   4.060555   0.000000
    25  H    2.517149   2.130957   2.267166   2.647430   0.000000
    26  H    2.472147   1.910992   4.248652   0.958691   2.378560
    27  Cu   4.640293   2.834517   2.496409   4.096149   3.816449
    28  Cl   6.387121   4.754398   2.935101   6.021752   5.065489
                   26         27         28
    26  H    0.000000
    27  Cu   4.731168   0.000000
    28  Cl   6.551694   2.205284   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.503722    1.743880    1.343234
      2          6           0       -2.576479    0.587627    0.344261
      3          1           0       -1.471512    1.966462    1.595249
      4          1           0       -3.037936    1.476845    2.249766
      5          1           0       -2.963462    2.643070    0.946327
      6          7           0       -1.885095   -0.597797    0.867390
      7          1           0       -2.327969   -1.457628    0.568349
      8          1           0       -1.907558   -0.604139    1.877449
      9          6           0       -1.909367    0.993902   -0.962137
     10          1           0       -3.619766    0.352054    0.138386
     11          8           0       -2.543841    1.835916   -1.741833
     12          1           0       -3.425130    2.060916   -1.440285
     13          8           0       -0.809378    0.601204   -1.274313
     14          1           0        1.626984    1.436220   -1.893828
     15          6           0        2.646429    1.245122   -1.572563
     16          7           0        1.928596   -0.899016   -0.579334
     17          1           0        3.185371    0.757338   -2.378504
     18          1           0        1.893270   -1.119549   -1.564851
     19          8           0        0.871317    0.733079    1.208493
     20          6           0        2.661048    0.347700   -0.333117
     21          1           0        3.133128    2.196373   -1.383104
     22          6           0        1.978407    1.054030    0.827119
     23          1           0        2.359302   -1.696600   -0.131008
     24          8           0        2.587382    2.056225    1.402744
     25          1           0        3.690896    0.136447   -0.048323
     26          1           0        3.468759    2.226075    1.065974
     27         29           0        0.017789   -0.879542    0.154987
     28         17           0       -0.238030   -3.060848   -0.044360
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5629830      0.4540087      0.3335298
 Leave Link  202 at Sat Jul 24 10:32:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.5787214966 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 10:32:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.81D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 10:32:52 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 10:32:52 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002406    0.000077   -0.001916 Ang=  -0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04806174032    
 Leave Link  401 at Sat Jul 24 10:32:55 2021, MaxMem=  4294967296 cpu:        43.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49117071936    
 DIIS: error= 1.02D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49117071936     IErMin= 1 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 1.34D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.86D-03 MaxDP=1.99D-01              OVMax= 2.90D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-03    CP:  9.85D-01
 E= -2747.49131072049     Delta-E=       -0.000140001131 Rises=F Damp=F
 DIIS: error= 5.94D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49131072049     IErMin= 2 ErrMin= 5.94D-05
 ErrMax= 5.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-01 0.102D+01
 Coeff:     -0.234D-01 0.102D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=2.22D-02 DE=-1.40D-04 OVMax= 9.08D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.61D-05    CP:  9.83D-01  1.09D+00
 E= -2747.49131658468     Delta-E=       -0.000005864185 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49131658468     IErMin= 3 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-06 BMatP= 1.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-01 0.386D+00 0.628D+00
 Coeff:     -0.140D-01 0.386D+00 0.628D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.97D-05 MaxDP=7.55D-03 DE=-5.86D-06 OVMax= 3.72D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  9.83D-01  1.11D+00  1.20D+00
 E= -2747.49131795919     Delta-E=       -0.000001374510 Rises=F Damp=F
 DIIS: error= 4.63D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49131795919     IErMin= 3 ErrMin= 4.46D-05
 ErrMax= 4.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 5.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-03-0.131D+00 0.324D+00 0.806D+00
 Coeff:      0.302D-03-0.131D+00 0.324D+00 0.806D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=3.74D-03 DE=-1.37D-06 OVMax= 4.18D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.82D-01  1.11D+00  1.31D+00  1.03D+00
 E= -2747.49131898360     Delta-E=       -0.000001024411 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49131898360     IErMin= 5 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.926D-03-0.444D-01-0.466D-02 0.987D-01 0.949D+00
 Coeff:      0.926D-03-0.444D-01-0.466D-02 0.987D-01 0.949D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.67D-03 DE=-1.02D-06 OVMax= 3.16D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.30D-06    CP:  9.82D-01  1.11D+00  1.28D+00  9.53D-01  1.71D+00
 E= -2747.49131954530     Delta-E=       -0.000000561698 Rises=F Damp=F
 DIIS: error= 3.68D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49131954530     IErMin= 6 ErrMin= 3.68D-05
 ErrMax= 3.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 3.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-03 0.117D+00-0.295D+00-0.714D+00 0.450D-01 0.185D+01
 Coeff:     -0.290D-03 0.117D+00-0.295D+00-0.714D+00 0.450D-01 0.185D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.68D-05 MaxDP=5.66D-03 DE=-5.62D-07 OVMax= 7.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  9.82D-01  1.12D+00  1.15D+00  9.47D-01  3.00D+00
                    CP:  3.00D+00
 E= -2747.49132066704     Delta-E=       -0.000001121736 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49132066704     IErMin= 7 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 2.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.894D-03 0.904D-01-0.131D+00-0.386D+00-0.739D+00 0.799D+00
 Coeff-Com:  0.137D+01
 Coeff:     -0.894D-03 0.904D-01-0.131D+00-0.386D+00-0.739D+00 0.799D+00
 Coeff:      0.137D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.77D-05 MaxDP=6.54D-03 DE=-1.12D-06 OVMax= 8.69D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.82D-01  1.13D+00  9.71D-01  9.77D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.49132152046     Delta-E=       -0.000000853426 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49132152046     IErMin= 8 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03-0.375D-01 0.123D+00 0.294D+00-0.292D+00-0.911D+00
 Coeff-Com:  0.517D+00 0.131D+01
 Coeff:     -0.182D-03-0.375D-01 0.123D+00 0.294D+00-0.292D+00-0.911D+00
 Coeff:      0.517D+00 0.131D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=6.16D-03 DE=-8.53D-07 OVMax= 7.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  9.81D-01  1.13D+00  7.74D-01  9.76D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -2747.49132190541     Delta-E=       -0.000000384947 Rises=F Damp=F
 DIIS: error= 4.80D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49132190541     IErMin= 9 ErrMin= 4.80D-06
 ErrMax= 4.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 6.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-03-0.562D-01 0.125D+00 0.326D+00 0.302D-01-0.845D+00
 Coeff-Com: -0.112D+00 0.854D+00 0.678D+00
 Coeff:      0.182D-03-0.562D-01 0.125D+00 0.326D+00 0.302D-01-0.845D+00
 Coeff:     -0.112D+00 0.854D+00 0.678D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=2.27D-03 DE=-3.85D-07 OVMax= 3.18D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  9.81D-01  1.14D+00  7.25D-01  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.82D+00  1.38D+00
 E= -2747.49132195877     Delta-E=       -0.000000053365 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49132195877     IErMin=10 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 2.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.187D-01 0.295D-01 0.857D-01 0.960D-01-0.195D+00
 Coeff-Com: -0.198D+00 0.121D+00 0.307D+00 0.773D+00
 Coeff:      0.143D-03-0.187D-01 0.295D-01 0.857D-01 0.960D-01-0.195D+00
 Coeff:     -0.198D+00 0.121D+00 0.307D+00 0.773D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.36D-06 MaxDP=7.68D-04 DE=-5.34D-08 OVMax= 1.08D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.41D-07    CP:  9.81D-01  1.14D+00  7.05D-01  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.96D+00  1.53D+00  1.23D+00
 E= -2747.49132196528     Delta-E=       -0.000000006504 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49132196528     IErMin=11 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-05 0.609D-02-0.165D-01-0.409D-01 0.162D-01 0.120D+00
 Coeff-Com: -0.341D-01-0.136D+00-0.674D-01 0.247D+00 0.905D+00
 Coeff:      0.391D-05 0.609D-02-0.165D-01-0.409D-01 0.162D-01 0.120D+00
 Coeff:     -0.341D-01-0.136D+00-0.674D-01 0.247D+00 0.905D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=2.92D-04 DE=-6.50D-09 OVMax= 3.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.60D-07    CP:  9.81D-01  1.14D+00  7.05D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.57D+00  1.46D+00
                    CP:  1.31D+00
 E= -2747.49132196699     Delta-E=       -0.000000001708 Rises=F Damp=F
 DIIS: error= 9.84D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49132196699     IErMin=12 ErrMin= 9.84D-07
 ErrMax= 9.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04 0.560D-02-0.109D-01-0.295D-01-0.138D-01 0.751D-01
 Coeff-Com:  0.267D-01-0.622D-01-0.833D-01-0.735D-01 0.284D+00 0.882D+00
 Coeff:     -0.272D-04 0.560D-02-0.109D-01-0.295D-01-0.138D-01 0.751D-01
 Coeff:      0.267D-01-0.622D-01-0.833D-01-0.735D-01 0.284D+00 0.882D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=3.36D-05 DE=-1.71D-09 OVMax= 2.23D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  9.81D-01  1.14D+00  7.05D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00  1.51D+00
                    CP:  1.46D+00  1.35D+00
 E= -2747.49132196790     Delta-E=       -0.000000000919 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49132196790     IErMin=13 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 5.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-05-0.294D-02 0.902D-02 0.216D-01-0.159D-01-0.648D-01
 Coeff-Com:  0.303D-01 0.818D-01 0.250D-01-0.192D+00-0.578D+00 0.232D+00
 Coeff-Com:  0.145D+01
 Coeff:     -0.860D-05-0.294D-02 0.902D-02 0.216D-01-0.159D-01-0.648D-01
 Coeff:      0.303D-01 0.818D-01 0.250D-01-0.192D+00-0.578D+00 0.232D+00
 Coeff:      0.145D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.37D-07 MaxDP=6.46D-05 DE=-9.19D-10 OVMax= 3.95D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  9.81D-01  1.14D+00  7.07D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00  1.57D+00
                    CP:  1.51D+00  1.91D+00  2.45D+00
 E= -2747.49132196937     Delta-E=       -0.000000001464 Rises=F Damp=F
 DIIS: error= 6.91D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49132196937     IErMin=14 ErrMin= 6.91D-07
 ErrMax= 6.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 4.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-04-0.762D-02 0.166D-01 0.436D-01 0.633D-02-0.117D+00
 Coeff-Com: -0.978D-02 0.109D+00 0.111D+00-0.466D-01-0.623D+00-0.839D+00
 Coeff-Com:  0.851D+00 0.151D+01
 Coeff:      0.242D-04-0.762D-02 0.166D-01 0.436D-01 0.633D-02-0.117D+00
 Coeff:     -0.978D-02 0.109D+00 0.111D+00-0.466D-01-0.623D+00-0.839D+00
 Coeff:      0.851D+00 0.151D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.84D-07 MaxDP=9.94D-05 DE=-1.46D-09 OVMax= 6.15D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  9.81D-01  1.14D+00  7.11D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.57D+00  1.63D+00
                    CP:  1.46D+00  2.69D+00  3.00D+00  2.57D+00
 E= -2747.49132197069     Delta-E=       -0.000000001318 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49132197069     IErMin=15 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 2.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-04-0.160D-02 0.200D-02 0.647D-02 0.121D-01-0.125D-01
 Coeff-Com: -0.200D-01-0.792D-02 0.433D-01 0.738D-01 0.869D-01-0.507D+00
 Coeff-Com: -0.425D+00 0.616D+00 0.113D+01
 Coeff:      0.151D-04-0.160D-02 0.200D-02 0.647D-02 0.121D-01-0.125D-01
 Coeff:     -0.200D-01-0.792D-02 0.433D-01 0.738D-01 0.869D-01-0.507D+00
 Coeff:     -0.425D+00 0.616D+00 0.113D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.58D-07 MaxDP=6.06D-05 DE=-1.32D-09 OVMax= 4.09D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  9.81D-01  1.14D+00  7.13D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.56D+00  1.66D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.49132197114     Delta-E=       -0.000000000451 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49132197114     IErMin=16 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 9.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05 0.163D-02-0.407D-02-0.102D-01 0.255D-02 0.290D-01
 Coeff-Com: -0.323D-02-0.369D-01-0.116D-01 0.313D-01 0.224D+00 0.487D-01
 Coeff-Com: -0.389D+00-0.221D+00 0.392D+00 0.947D+00
 Coeff:     -0.153D-05 0.163D-02-0.407D-02-0.102D-01 0.255D-02 0.290D-01
 Coeff:     -0.323D-02-0.369D-01-0.116D-01 0.313D-01 0.224D+00 0.487D-01
 Coeff:     -0.389D+00-0.221D+00 0.392D+00 0.947D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=1.42D-05 DE=-4.51D-10 OVMax= 1.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.20D-08    CP:  9.81D-01  1.14D+00  7.14D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.56D+00  1.66D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.48D+00
 E= -2747.49132197116     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49132197116     IErMin=17 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-05 0.602D-03-0.114D-02-0.313D-02-0.186D-02 0.757D-02
 Coeff-Com:  0.390D-02-0.678D-02-0.707D-02-0.110D-01 0.330D-01 0.886D-01
 Coeff-Com:  0.151D-02-0.145D+00-0.120D+00 0.176D+00 0.984D+00
 Coeff:     -0.288D-05 0.602D-03-0.114D-02-0.313D-02-0.186D-02 0.757D-02
 Coeff:      0.390D-02-0.678D-02-0.707D-02-0.110D-01 0.330D-01 0.886D-01
 Coeff:      0.151D-02-0.145D+00-0.120D+00 0.176D+00 0.984D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.01D-08 MaxDP=3.62D-06 DE=-2.64D-11 OVMax= 3.80D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  9.81D-01  1.14D+00  7.14D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.56D+00  1.66D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.55D+00  1.37D+00
 E= -2747.49132197124     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.74D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49132197124     IErMin=18 ErrMin= 4.74D-08
 ErrMax= 4.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 4.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-06-0.446D-03 0.108D-02 0.271D-02-0.331D-03-0.783D-02
 Coeff-Com:  0.867D-03 0.852D-02 0.539D-02-0.101D-01-0.528D-01-0.222D-01
 Coeff-Com:  0.990D-01 0.616D-01-0.882D-01-0.245D+00-0.883D-01 0.134D+01
 Coeff:      0.660D-06-0.446D-03 0.108D-02 0.271D-02-0.331D-03-0.783D-02
 Coeff:      0.867D-03 0.852D-02 0.539D-02-0.101D-01-0.528D-01-0.222D-01
 Coeff:      0.990D-01 0.616D-01-0.882D-01-0.245D+00-0.883D-01 0.134D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=7.27D-06 DE=-7.91D-11 OVMax= 2.26D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  9.81D-01  1.14D+00  7.14D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.56D+00  1.66D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.53D+00  1.68D+00  1.53D+00
 E= -2747.49132197119     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.49132197124     IErMin=19 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05-0.250D-03 0.498D-03 0.133D-02 0.672D-03-0.335D-02
 Coeff-Com: -0.138D-02 0.321D-02 0.276D-02 0.344D-02-0.171D-01-0.320D-01
 Coeff-Com:  0.806D-02 0.566D-01 0.315D-01-0.789D-01-0.356D+00 0.121D+00
 Coeff-Com:  0.126D+01
 Coeff:      0.103D-05-0.250D-03 0.498D-03 0.133D-02 0.672D-03-0.335D-02
 Coeff:     -0.138D-02 0.321D-02 0.276D-02 0.344D-02-0.171D-01-0.320D-01
 Coeff:      0.806D-02 0.566D-01 0.315D-01-0.789D-01-0.356D+00 0.121D+00
 Coeff:      0.126D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=3.49D-06 DE= 5.37D-11 OVMax= 1.70D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.44D-09    CP:  9.81D-01  1.14D+00  7.14D-01  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00  1.56D+00  1.66D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.50D+00  1.78D+00  1.74D+00  1.62D+00
 E= -2747.49132197123     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.89D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49132197124     IErMin=20 ErrMin= 2.89D-08
 ErrMax= 2.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 9.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-06 0.479D-03-0.113D-02-0.283D-02 0.733D-04 0.807D-02
 Coeff-Com: -0.598D-03-0.798D-02-0.681D-02 0.101D-01 0.499D-01 0.319D-01
 Coeff-Com: -0.944D-01-0.691D-01 0.699D-01 0.241D+00 0.182D+00-0.125D+01
 Coeff-Com: -0.438D+00 0.227D+01
 Coeff:     -0.892D-06 0.479D-03-0.113D-02-0.283D-02 0.733D-04 0.807D-02
 Coeff:     -0.598D-03-0.798D-02-0.681D-02 0.101D-01 0.499D-01 0.319D-01
 Coeff:     -0.944D-01-0.691D-01 0.699D-01 0.241D+00 0.182D+00-0.125D+01
 Coeff:     -0.438D+00 0.227D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.11D-08 MaxDP=4.71D-06 DE=-4.18D-11 OVMax= 2.93D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49132197134     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49132197134     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 5.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.385D-03-0.955D-03-0.288D-03 0.264D-02 0.348D-03
 Coeff-Com: -0.217D-02-0.288D-02 0.900D-03 0.134D-01 0.210D-01-0.183D-01
 Coeff-Com: -0.344D-01-0.408D-02 0.620D-01 0.190D+00-0.207D+00-0.715D+00
 Coeff-Com:  0.352D+00 0.134D+01
 Coeff:      0.171D-03-0.385D-03-0.955D-03-0.288D-03 0.264D-02 0.348D-03
 Coeff:     -0.217D-02-0.288D-02 0.900D-03 0.134D-01 0.210D-01-0.183D-01
 Coeff:     -0.344D-01-0.408D-02 0.620D-01 0.190D+00-0.207D+00-0.715D+00
 Coeff:      0.352D+00 0.134D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=4.79D-06 DE=-1.12D-10 OVMax= 1.85D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00
 E= -2747.49132197126     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 5.78D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49132197134     IErMin=20 ErrMin= 5.78D-09
 ErrMax= 5.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-14 BMatP= 2.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-04 0.690D-04-0.282D-03-0.304D-03 0.500D-03 0.749D-03
 Coeff-Com: -0.276D-03-0.240D-02-0.617D-02 0.519D-02 0.164D-01-0.754D-03
 Coeff-Com: -0.250D-01-0.392D-01 0.470D-01 0.307D+00-0.216D+00-0.625D+00
 Coeff-Com:  0.606D+00 0.932D+00
 Coeff:      0.280D-04 0.690D-04-0.282D-03-0.304D-03 0.500D-03 0.749D-03
 Coeff:     -0.276D-03-0.240D-02-0.617D-02 0.519D-02 0.164D-01-0.754D-03
 Coeff:     -0.250D-01-0.392D-01 0.470D-01 0.307D+00-0.216D+00-0.625D+00
 Coeff:      0.606D+00 0.932D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.38D-06 DE= 7.91D-11 OVMax= 8.79D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.86D-09    CP:  1.00D+00  1.55D+00
 E= -2747.49132197128     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.66D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49132197134     IErMin=20 ErrMin= 1.66D-09
 ErrMax= 1.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-15 BMatP= 7.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-05 0.266D-04 0.968D-05-0.468D-04-0.186D-04 0.334D-04
 Coeff-Com:  0.260D-03-0.187D-03-0.156D-02-0.598D-03 0.279D-02 0.217D-02
 Coeff-Com: -0.256D-02-0.270D-01 0.126D-01 0.116D+00-0.311D-01-0.259D+00
 Coeff-Com:  0.441D-02 0.118D+01
 Coeff:     -0.311D-05 0.266D-04 0.968D-05-0.468D-04-0.186D-04 0.334D-04
 Coeff:      0.260D-03-0.187D-03-0.156D-02-0.598D-03 0.279D-02 0.217D-02
 Coeff:     -0.256D-02-0.270D-01 0.126D-01 0.116D+00-0.311D-01-0.259D+00
 Coeff:      0.441D-02 0.118D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.12D-09 MaxDP=8.30D-07 DE=-2.00D-11 OVMax= 2.07D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49132197     A.U. after   23 cycles
            NFock= 23  Conv=0.71D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739259791770D+03 PE=-9.696988994555D+03 EE= 2.615659159317D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 10:36:13 2021, MaxMem=  4294967296 cpu:      3159.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15144990D+03


 **** Warning!!: The largest beta MO coefficient is  0.16073573D+03

 Leave Link  801 at Sat Jul 24 10:36:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 10:36:15 2021, MaxMem=  4294967296 cpu:        27.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 10:36:15 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 10:40:46 2021, MaxMem=  4294967296 cpu:      4298.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.22D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-01 2.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.86D-03 6.94D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.82D-05 1.44D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.20D-07 6.54D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.76D-09 7.65D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.30D-11 7.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-13 5.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.98D-15 6.02D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.51D-15 4.30D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.72D-15 3.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   634 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 10:59:07 2021, MaxMem=  4294967296 cpu:     17587.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 10:59:08 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 10:59:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 11:02:52 2021, MaxMem=  4294967296 cpu:      3566.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.48450519D-01 2.49763581D+00 2.60381976D-01
 Polarizability= 1.34488307D+02 6.89008490D-01 1.28634317D+02
                -5.74003602D+00 1.23692291D+00 1.04464171D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000389   -0.000000443   -0.000000465
      2        6           0.000001277    0.000000184    0.000000450
      3        1          -0.000000314    0.000000496   -0.000000476
      4        1           0.000000209    0.000000172   -0.000000326
      5        1          -0.000000070   -0.000000094   -0.000000401
      6        7          -0.000002810    0.000005418   -0.000004950
      7        1          -0.000002454   -0.000001594    0.000001277
      8        1           0.000000210   -0.000000204   -0.000000030
      9        6          -0.000003303   -0.000000291   -0.000000841
     10        1           0.000000002   -0.000000404    0.000000124
     11        8           0.000000516   -0.000000666    0.000000173
     12        1          -0.000000009   -0.000000561   -0.000000372
     13        8          -0.000001068   -0.000002316   -0.000000939
     14        1           0.000012511    0.000000764   -0.000009314
     15        6          -0.000012909    0.000004546   -0.000006287
     16        7           0.000041774    0.000026804    0.000009525
     17        1          -0.000000943    0.000000274    0.000001085
     18        1           0.000002401   -0.000000223    0.000002742
     19        8           0.000005275   -0.000018817   -0.000013891
     20        6           0.000005703   -0.000008324    0.000010347
     21        1          -0.000000987   -0.000000345   -0.000000862
     22        6          -0.000012288    0.000003399    0.000003874
     23        1           0.000012903    0.000001104    0.000001817
     24        8          -0.000002374    0.000002271   -0.000000267
     25        1          -0.000000856    0.000002844    0.000000722
     26        1           0.000000208    0.000000688   -0.000000152
     27       29          -0.000045602   -0.000007880    0.000012209
     28       17           0.000002607   -0.000006805   -0.000004772
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045602 RMS     0.000008903
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 11:02:52 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000053753 RMS     0.000010403
 Search for a local minimum.
 Step number  36 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10403D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.57D-06 DEPred=-3.13D-06 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 6.42D-02 DXNew= 2.8602D+00 1.9257D-01
 Trust test= 1.14D+00 RLast= 6.42D-02 DXMaxT set to 1.70D+00
 ITU=  1  0  1  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1  1
 ITU=  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00053   0.00174   0.00221   0.00256   0.00274
     Eigenvalues ---    0.00352   0.00438   0.00728   0.01246   0.01299
     Eigenvalues ---    0.01575   0.02273   0.02558   0.02717   0.03005
     Eigenvalues ---    0.03176   0.03649   0.03876   0.04281   0.04526
     Eigenvalues ---    0.04538   0.04756   0.04926   0.05135   0.05236
     Eigenvalues ---    0.05499   0.05769   0.05822   0.05970   0.06436
     Eigenvalues ---    0.07177   0.08613   0.09581   0.10293   0.13187
     Eigenvalues ---    0.13736   0.14047   0.16062   0.16283   0.16500
     Eigenvalues ---    0.16545   0.16709   0.16851   0.17398   0.19164
     Eigenvalues ---    0.20349   0.20656   0.20926   0.22162   0.22736
     Eigenvalues ---    0.27105   0.27422   0.29371   0.31437   0.32037
     Eigenvalues ---    0.34583   0.34958   0.35060   0.36035   0.36201
     Eigenvalues ---    0.36230   0.36526   0.36715   0.36905   0.39722
     Eigenvalues ---    0.42091   0.44669   0.47402   0.47417   0.47722
     Eigenvalues ---    0.47914   0.51120   0.52534   0.56282   0.56400
     Eigenvalues ---    0.88001   0.90582   2.77946
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-2.66079616D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.59D-06 SmlDif=  1.00D-05
 RMS Error=  0.2826705764D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77381    1.39540   -0.75860   -0.31440   -0.09622
 Iteration  1 RMS(Cart)=  0.00073781 RMS(Int)=  0.00001850
 Iteration  2 RMS(Cart)=  0.00000227 RMS(Int)=  0.00001848
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001848
 ITry= 1 IFail=0 DXMaxC= 7.24D-03 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89082   0.00000   0.00000   0.00000   0.00000   2.89083
    R2        2.05147   0.00000   0.00000   0.00000   0.00000   2.05148
    R3        2.05146   0.00000   0.00000   0.00000   0.00000   2.05145
    R4        2.05054   0.00000   0.00000   0.00000   0.00000   2.05054
    R5        2.77533   0.00000  -0.00002   0.00000  -0.00001   2.77531
    R6        2.87634   0.00001  -0.00002   0.00000  -0.00002   2.87633
    R7        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
    R8        1.91308   0.00000  -0.00001   0.00000  -0.00001   1.91307
    R9        1.90925   0.00000   0.00000   0.00000   0.00000   1.90925
   R10        2.47797   0.00000  -0.00003   0.00000  -0.00004   2.47793
   R11        2.28465   0.00001   0.00004   0.00000   0.00004   2.28469
   R12        1.81081   0.00000   0.00000   0.00000   0.00000   1.81082
   R13        4.19149   0.00000  -0.00068  -0.00012  -0.00080   4.19069
   R14        2.05189  -0.00001  -0.00002  -0.00002  -0.00002   2.05188
   R15        9.84154  -0.00001   0.00347  -0.00022   0.00326   9.84480
   R16        2.05097   0.00000   0.00000   0.00000   0.00000   2.05097
   R17        2.89184  -0.00001  -0.00004  -0.00001  -0.00002   2.89182
   R18        2.05072   0.00000   0.00000   0.00000   0.00000   2.05072
   R19       10.21097   0.00001   0.00202  -0.00014   0.00184  10.21282
   R20        1.90958   0.00000   0.00000   0.00000   0.00000   1.90958
   R21        2.77179   0.00000   0.00002   0.00000   0.00002   2.77181
   R22        1.91100   0.00000   0.00001   0.00000   0.00001   1.91101
   R23        2.29437   0.00002  -0.00005   0.00000  -0.00004   2.29433
   R24        3.98142   0.00001   0.00079   0.00008   0.00088   3.98230
   R25        2.87279   0.00003   0.00002   0.00002   0.00003   2.87282
   R26        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
   R27        2.46867   0.00000   0.00003   0.00000   0.00004   2.46871
   R28        1.81166   0.00000   0.00000   0.00000   0.00000   1.81166
   R29        4.16738   0.00000  -0.00003  -0.00004  -0.00003   4.16735
    A1        1.93028   0.00000   0.00000   0.00000   0.00000   1.93028
    A2        1.91345   0.00000  -0.00001   0.00000  -0.00001   1.91344
    A3        1.94693   0.00000   0.00001   0.00000   0.00001   1.94694
    A4        1.90126   0.00000   0.00000   0.00000   0.00000   1.90126
    A5        1.89427   0.00000   0.00000   0.00000   0.00000   1.89427
    A6        1.87632   0.00000   0.00000   0.00000   0.00000   1.87632
    A7        1.93380   0.00000   0.00001   0.00000   0.00001   1.93381
    A8        1.91547   0.00000   0.00003   0.00000   0.00003   1.91550
    A9        1.90971   0.00000   0.00001   0.00000   0.00001   1.90972
   A10        1.89108   0.00001  -0.00008   0.00000  -0.00008   1.89100
   A11        1.92163   0.00000   0.00003   0.00000   0.00003   1.92166
   A12        1.89158   0.00000   0.00000   0.00000   0.00000   1.89158
   A13        1.95453   0.00000   0.00006   0.00000   0.00006   1.95459
   A14        1.92912   0.00000   0.00007   0.00001   0.00007   1.92919
   A15        1.85485   0.00000  -0.00005   0.00001  -0.00005   1.85481
   A16        2.05971  -0.00001   0.00006   0.00000   0.00007   2.05978
   A17        2.13376   0.00001  -0.00004   0.00000  -0.00004   2.13372
   A18        2.08895  -0.00001  -0.00002   0.00000  -0.00003   2.08892
   A19        1.99178   0.00000   0.00001   0.00000   0.00001   1.99179
   A20        1.97117   0.00001   0.00010   0.00001   0.00012   1.97128
   A21        1.90245   0.00000  -0.00001   0.00000  -0.00001   1.90244
   A22        1.93031   0.00001  -0.00001  -0.00001   0.00000   1.93031
   A23        1.89490   0.00000  -0.00001   0.00000   0.00000   1.89490
   A24        1.91042  -0.00001   0.00004   0.00000   0.00003   1.91045
   A25        1.87643   0.00000   0.00001   0.00000   0.00000   1.87643
   A26        1.68801   0.00002   0.00033  -0.00002   0.00032   1.68832
   A27        1.94805  -0.00001  -0.00003   0.00002  -0.00002   1.94803
   A28        0.80751   0.00000  -0.00092   0.00004  -0.00089   0.80662
   A29        2.66502  -0.00001  -0.00067   0.00005  -0.00067   2.66436
   A30        1.94622   0.00000  -0.00008   0.00000  -0.00009   1.94614
   A31        1.84952   0.00000   0.00001   0.00000   0.00001   1.84954
   A32        1.96413  -0.00001  -0.00003   0.00000  -0.00003   1.96411
   A33        1.99837  -0.00001  -0.00005  -0.00004  -0.00012   1.99825
   A34        1.93663  -0.00001   0.00001  -0.00002   0.00000   1.93662
   A35        1.91919   0.00000  -0.00013   0.00003  -0.00007   1.91912
   A36        1.91193   0.00000   0.00002   0.00000   0.00000   1.91193
   A37        1.87423   0.00003   0.00011   0.00001   0.00010   1.87433
   A38        1.92964  -0.00002  -0.00004   0.00000  -0.00004   1.92960
   A39        1.89140   0.00000   0.00003  -0.00002   0.00002   1.89142
   A40        2.12512   0.00003   0.00009   0.00001   0.00006   2.12518
   A41        2.08226  -0.00002   0.00000   0.00000   0.00002   2.08228
   A42        2.07534  -0.00001  -0.00009  -0.00001  -0.00008   2.07526
   A43        1.99292   0.00000   0.00000   0.00000   0.00000   1.99292
   A44        1.53310   0.00000   0.00014  -0.00006   0.00005   1.53316
   A45        2.16376   0.00000   0.00189   0.00007   0.00193   2.16570
   A46        2.58542  -0.00001  -0.00200  -0.00001  -0.00197   2.58345
   A47        0.52852   0.00001  -0.00090   0.00001  -0.00090   0.52762
   A48        0.60132   0.00001  -0.00043   0.00000  -0.00044   0.60087
    D1        0.97685   0.00000  -0.00003  -0.00001  -0.00004   0.97681
    D2       -1.11086   0.00000   0.00005  -0.00001   0.00003  -1.11082
    D3        3.09885   0.00000   0.00002  -0.00001   0.00002   3.09886
    D4       -1.11997   0.00000  -0.00002  -0.00001  -0.00003  -1.12000
    D5        3.07551   0.00000   0.00005  -0.00001   0.00004   3.07555
    D6        1.00203   0.00000   0.00003  -0.00001   0.00002   1.00205
    D7        3.08692   0.00000  -0.00001  -0.00001  -0.00003   3.08689
    D8        0.99921   0.00000   0.00006  -0.00001   0.00005   0.99926
    D9       -1.07427   0.00000   0.00004  -0.00001   0.00003  -1.07425
   D10        2.55664   0.00000  -0.00025  -0.00004  -0.00029   2.55635
   D11        0.49210   0.00000  -0.00027  -0.00005  -0.00033   0.49177
   D12       -1.62427   0.00000  -0.00026  -0.00005  -0.00030  -1.62457
   D13        2.59437   0.00000  -0.00028  -0.00006  -0.00033   2.59404
   D14        0.44167   0.00000  -0.00029  -0.00005  -0.00034   0.44133
   D15       -1.62288   0.00000  -0.00031  -0.00006  -0.00037  -1.62324
   D16       -1.28690   0.00000   0.00017   0.00001   0.00018  -1.28672
   D17        1.81252   0.00000   0.00022   0.00000   0.00023   1.81274
   D18        2.88265   0.00000   0.00019   0.00001   0.00019   2.88284
   D19       -0.30112   0.00000   0.00024   0.00000   0.00024  -0.30088
   D20        0.79773   0.00000   0.00020   0.00001   0.00020   0.79793
   D21       -2.38605   0.00000   0.00025   0.00000   0.00025  -2.38579
   D22       -0.09072   0.00000   0.00010   0.00001   0.00011  -0.09061
   D23        3.09193   0.00000   0.00005   0.00001   0.00006   3.09199
   D24        0.08726  -0.00001  -0.00037   0.00002  -0.00035   0.08691
   D25       -3.09719  -0.00001  -0.00031   0.00001  -0.00030  -3.09749
   D26       -1.57682  -0.00001   0.00016   0.00001   0.00021  -1.57661
   D27        1.59866   0.00000  -0.00006  -0.00006  -0.00017   1.59848
   D28        0.96913   0.00002   0.00013   0.00001   0.00014   0.96927
   D29       -1.10182   0.00000   0.00007  -0.00001   0.00007  -1.10175
   D30        3.10452  -0.00001   0.00010  -0.00001   0.00009   3.10461
   D31       -1.12724   0.00002   0.00012   0.00001   0.00013  -1.12711
   D32        3.08499   0.00000   0.00006   0.00000   0.00006   3.08505
   D33        1.00815  -0.00001   0.00009   0.00000   0.00008   1.00823
   D34        3.08077   0.00003   0.00009   0.00001   0.00012   3.08089
   D35        1.00982   0.00000   0.00003  -0.00001   0.00005   1.00987
   D36       -1.06702   0.00000   0.00006  -0.00001   0.00007  -1.06695
   D37        0.27640   0.00005   0.00009   0.00001   0.00010   0.27650
   D38       -1.79455   0.00003   0.00003  -0.00001   0.00003  -1.79452
   D39        2.41179   0.00003   0.00006  -0.00001   0.00005   2.41184
   D40       -2.94030  -0.00001   0.00259  -0.00006   0.00255  -2.93775
   D41        1.41284   0.00002   0.00264  -0.00007   0.00261   1.41545
   D42        0.67790  -0.00002   0.00401  -0.00014   0.00382   0.68172
   D43        0.41959  -0.00001   0.00032   0.00000   0.00031   0.41990
   D44        2.51748   0.00000   0.00024   0.00004   0.00028   2.51776
   D45       -1.70547   0.00001   0.00031   0.00002   0.00034  -1.70514
   D46        2.49529  -0.00001   0.00026   0.00000   0.00025   2.49554
   D47       -1.69001  -0.00001   0.00018   0.00003   0.00022  -1.68979
   D48        0.37023   0.00000   0.00026   0.00002   0.00028   0.37051
   D49        0.01634  -0.00001   0.00054  -0.00012   0.00048   0.01682
   D50        3.12474  -0.00001   0.00045  -0.00009   0.00041   3.12515
   D51       -1.54526   0.00000  -0.00039   0.00004  -0.00027  -1.54554
   D52        1.54308  -0.00001   0.00039   0.00015   0.00057   1.54365
   D53        1.85102  -0.00001  -0.00033   0.00005  -0.00027   1.85075
   D54       -1.25750  -0.00001  -0.00025   0.00002  -0.00020  -1.25770
   D55       -0.25790  -0.00001  -0.00034   0.00005  -0.00028  -0.25819
   D56        2.91676  -0.00001  -0.00025   0.00002  -0.00022   2.91654
   D57       -2.34278   0.00000  -0.00037   0.00006  -0.00030  -2.34308
   D58        0.83188   0.00000  -0.00028   0.00003  -0.00023   0.83165
   D59        3.10506   0.00000  -0.00005  -0.00002  -0.00006   3.10499
   D60       -0.06878   0.00000  -0.00013   0.00001  -0.00013  -0.06891
   D61        1.10132   0.00001   0.00165   0.00004   0.00173   1.10305
   D62        1.45463   0.00001   0.00168   0.00005   0.00173   1.45637
   D63       -1.97609   0.00002   0.00084  -0.00010   0.00080  -1.97529
   D64       -1.62278   0.00002   0.00088  -0.00009   0.00080  -1.62198
         Item               Value     Threshold  Converged?
 Maximum Force            0.000054     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.007243     0.001800     NO 
 RMS     Displacement     0.000739     0.001200     YES
 Predicted change in Energy=-4.332441D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 11:02:56 2021, MaxMem=  4294967296 cpu:        43.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.876715   -1.103403   -1.160214
      2          6           0       -2.825097    0.200686   -0.362183
      3          1           0       -1.885765   -1.377305   -1.508797
      4          1           0       -3.530395   -0.980366   -2.018151
      5          1           0       -3.270651   -1.920113   -0.564196
      6          7           0       -2.221194    1.276283   -1.159225
      7          1           0       -2.627853    2.178921   -0.947717
      8          1           0       -2.378989    1.118577   -2.144617
      9          6           0       -1.984657    0.003617    0.891441
     10          1           0       -3.833341    0.480044   -0.059312
     11          8           0       -2.500577   -0.692351    1.875756
     12          1           0       -3.412234   -0.952226    1.735846
     13          8           0       -0.856409    0.427851    0.985113
     14          1           0        1.648578   -0.327831    1.399846
     15          6           0        2.613838   -0.204451    0.918157
     16          7           0        1.749433    1.759012   -0.305248
     17          1           0        3.251545    0.400797    1.554506
     18          1           0        1.845075    2.137154    0.626947
     19          8           0        0.476594   -0.128458   -1.645600
     20          6           0        2.453596    0.479529   -0.441354
     21          1           0        3.079502   -1.179972    0.822420
     22          6           0        1.627873   -0.397112   -1.369137
     23          1           0        2.108539    2.467521   -0.931117
     24          8           0        2.163457   -1.487085   -1.850544
     25          1           0        3.433873    0.628511   -0.892110
     26          1           0        3.083687   -1.611019   -1.612004
     27         29           0       -0.242524    1.645304   -0.763824
     28         17           0       -0.488073    3.832975   -0.894234
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529760   0.000000
     3  H    1.085594   2.164977   0.000000
     4  H    1.085583   2.152803   1.766864   0.000000
     5  H    1.085099   2.176493   1.762051   1.750593   0.000000
     6  N    2.468322   1.468633   2.697451   2.746675   3.416485
     7  H    3.298596   2.072478   3.675901   3.455648   4.166816
     8  H    2.480720   2.053925   2.622396   2.397351   3.539270
     9  C    2.496107   1.522087   2.770897   3.438496   2.733752
    10  H    2.152771   1.089187   3.056764   2.462036   2.516403
    11  O    3.086674   2.431295   3.507471   4.038067   2.837918
    12  H    2.949034   2.464886   3.610888   3.755961   2.499408
    13  O    3.320964   2.396360   3.246191   4.260618   3.707002
    14  H    5.256776   4.837132   4.696082   6.239412   5.530971
    15  C    5.939185   5.602269   5.245200   6.853871   6.306194
    16  N    5.506871   4.833005   4.949715   6.189896   6.229307
    17  H    6.869344   6.374897   6.239986   7.788850   7.239790
    18  H    5.999204   5.151581   5.552657   6.753603   6.637085
    19  O    3.525733   3.557619   2.675644   4.113453   4.292005
    20  C    5.606661   5.286645   4.839145   6.358123   6.208090
    21  H    6.277995   6.178494   5.488843   7.197182   6.541786
    22  C    4.564407   4.604374   3.650471   5.231551   5.192591
    23  H    6.136509   5.459212   5.574125   6.698294   6.951378
    24  O    5.101676   5.472610   4.065100   5.718811   5.601048
    25  H    6.549422   6.295916   5.718580   7.235847   7.180088
    26  H    5.999015   6.305399   4.976015   6.656482   6.447562
    27  Cu   3.827724   2.986288   3.520140   4.390623   4.682051
    28  Cl   5.490372   4.351814   5.429388   5.804065   6.399195
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012355   0.000000
     8  H    1.010331   1.618281   0.000000
     9  C    2.425048   2.920299   3.258264   0.000000
    10  H    2.107800   2.264651   2.621328   2.132732   0.000000
    11  O    3.628317   4.028945   4.411081   1.311266   2.625882
    12  H    3.842690   4.197719   4.518165   1.914323   2.334807
    13  O    2.679676   3.152791   3.548319   1.209005   3.155261
    14  H    4.908886   5.484772   5.556673   3.683576   5.730030
    15  C    5.466775   6.052873   6.004941   4.603278   6.556684
    16  N    4.090010   4.444066   4.564790   4.296150   5.732679
    17  H    6.171036   6.632508   6.775074   5.292940   7.266794
    18  H    4.523943   4.742194   5.153813   4.391900   5.954946
    19  O    3.080246   3.930474   3.155704   3.537199   4.632723
    20  C    4.796230   5.381957   5.163658   4.658425   6.298534
    21  H    6.169075   6.854885   6.624331   5.201092   7.163833
    22  C    4.202337   4.992469   4.353577   4.280324   5.684180
    23  H    4.496407   4.745206   4.840470   5.113394   6.325824
    24  O    5.228698   6.100110   5.244975   5.191101   6.560464
    25  H    5.698311   6.257107   5.966432   5.738643   7.316283
    26  H    6.056673   6.886698   6.129862   5.878980   7.391121
    27  Cu   2.051256   2.451195   2.597790   2.910338   3.840330
    28  Cl   3.100098   2.705072   3.536521   4.482453   4.809372
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958243   0.000000
    13  O    2.179767   3.000076   0.000000
    14  H    4.192238   5.110244   2.649155   0.000000
    15  C    5.226116   6.127099   3.528018   1.085806   0.000000
    16  N    5.369222   6.177353   3.198036   2.696744   2.469636
    17  H    5.863879   6.802169   4.147315   1.767575   1.085327
    18  H    5.333884   6.197841   3.216834   2.590779   2.481716
    19  O    4.645585   5.218788   3.001171   3.269256   3.338628
    20  C    5.593401   6.418574   3.604666   2.165618   1.530286
    21  H    5.699524   6.559639   4.254758   1.762699   1.085195
    22  C    5.259334   5.945734   3.520613   2.769926   2.498191
    23  H    6.253581   7.020421   4.077145   3.668643   3.288552
    24  O    6.022468   6.651060   4.563718   3.489126   3.084428
    25  H    6.680079   7.501605   4.687297   3.058583   2.154843
    26  H    6.647738   7.337513   5.140659   3.574541   2.932730
    27  Cu   4.186981   4.800268   2.217618   3.485828   3.795980
    28  Cl   5.674645   6.194045   3.906723   5.209644   5.404389
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749504   0.000000
    18  H    1.010508   2.419392   0.000000
    19  O    2.641819   4.268623   3.488583   0.000000
    20  C    1.466781   2.150902   2.063803   2.393406   0.000000
    21  H    3.417359   1.750537   3.544763   3.737905   2.177803
    22  C    2.407386   3.438119   3.233270   1.214105   1.520230
    23  H    1.011264   3.428722   1.614348   3.148466   2.076305
    24  O    3.618908   4.042574   4.401640   2.175632   2.436712
    25  H    2.111819   2.463946   2.666049   3.144241   1.089183
    26  H    3.852915   3.755312   4.538266   2.999342   2.477464
    27  Cu   2.047221   4.374011   2.556215   2.107342   2.955010
    28  Cl   3.107195   5.635682   3.260887   4.145852   4.483761
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.742812   0.000000
    23  H    4.161955   2.937521   0.000000
    24  O    2.842217   1.306385   4.060452   0.000000
    25  H    2.517102   2.130984   2.267155   2.647319   0.000000
    26  H    2.472294   1.911007   4.248413   0.958689   2.378313
    27  Cu   4.640497   2.834829   2.496303   4.096530   3.816572
    28  Cl   6.387811   4.753568   2.933977   6.020646   5.064609
                   26         27         28
    26  H    0.000000
    27  Cu   4.731462   0.000000
    28  Cl   6.550553   2.205268   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.40D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.504474    1.741814    1.344478
      2          6           0       -2.576901    0.586601    0.344275
      3          1           0       -1.472332    1.964350    1.596818
      4          1           0       -3.038708    1.473693    2.250676
      5          1           0       -2.964378    2.641328    0.948493
      6          7           0       -1.885274   -0.599216    0.866168
      7          1           0       -2.328051   -1.458853    0.566442
      8          1           0       -1.907486   -0.606551    1.876228
      9          6           0       -1.909731    0.994342   -0.961626
     10          1           0       -3.620118    0.351031    0.138044
     11          8           0       -2.544111    1.837187   -1.740468
     12          1           0       -3.425398    2.061939   -1.438725
     13          8           0       -0.809714    0.601949   -1.274167
     14          1           0        1.626423    1.439186   -1.892466
     15          6           0        2.645914    1.247777   -1.571572
     16          7           0        1.928518   -0.897699   -0.580927
     17          1           0        3.184789    0.761036   -2.378190
     18          1           0        1.893479   -1.117118   -1.566703
     19          8           0        0.870986    0.732527    1.208821
     20          6           0        2.660760    0.348860   -0.333224
     21          1           0        3.132559    2.198834   -1.380999
     22          6           0        1.978110    1.053791    0.827879
     23          1           0        2.359285   -1.695699   -0.133389
     24          8           0        2.587209    2.055244    1.404709
     25          1           0        3.690659    0.137406   -0.048767
     26          1           0        3.468637    2.225338    1.068203
     27         29           0        0.017654   -0.879621    0.153503
     28         17           0       -0.235945   -3.061346   -0.043905
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5629192      0.4540102      0.3335049
 Leave Link  202 at Sat Jul 24 11:02:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.5542521655 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 11:02:56 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 11:02:57 2021, MaxMem=  4294967296 cpu:        18.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 11:02:57 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000309    0.000004   -0.000171 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sat Jul 24 11:02:59 2021, MaxMem=  4294967296 cpu:        12.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49131973297    
 DIIS: error= 1.33D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49131973297     IErMin= 1 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 RMSDP=2.24D-04 MaxDP=2.43D-02              OVMax= 3.56D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.76D-04    CP:  9.98D-01
 E= -2747.49132186840     Delta-E=       -0.000002135425 Rises=F Damp=F
 DIIS: error= 7.53D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49132186840     IErMin= 2 ErrMin= 7.53D-06
 ErrMax= 7.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-01 0.102D+01
 Coeff:     -0.237D-01 0.102D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=2.63D-03 DE=-2.14D-06 OVMax= 1.11D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.61D-06    CP:  9.98D-01  1.09D+00
 E= -2747.49132195751     Delta-E=       -0.000000089107 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49132195751     IErMin= 3 ErrMin= 5.17D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.396D+00 0.618D+00
 Coeff:     -0.143D-01 0.396D+00 0.618D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.85D-06 MaxDP=1.01D-03 DE=-8.91D-08 OVMax= 4.19D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  9.98D-01  1.11D+00  1.26D+00
 E= -2747.49132197838     Delta-E=       -0.000000020870 Rises=F Damp=F
 DIIS: error= 5.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49132197838     IErMin= 3 ErrMin= 5.17D-06
 ErrMax= 5.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-03-0.131D+00 0.326D+00 0.805D+00
 Coeff:      0.272D-03-0.131D+00 0.326D+00 0.805D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.80D-04 DE=-2.09D-08 OVMax= 5.20D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  9.98D-01  1.11D+00  1.36D+00  8.27D-01
 E= -2747.49132199376     Delta-E=       -0.000000015384 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49132199376     IErMin= 5 ErrMin= 4.75D-06
 ErrMax= 4.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-03-0.634D-01 0.556D-01 0.227D+00 0.779D+00
 Coeff:      0.906D-03-0.634D-01 0.556D-01 0.227D+00 0.779D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.42D-04 DE=-1.54D-08 OVMax= 3.25D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.32D-07    CP:  9.98D-01  1.11D+00  1.36D+00  8.02D-01  1.40D+00
 E= -2747.49132200085     Delta-E=       -0.000000007086 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49132200085     IErMin= 6 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 5.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03 0.764D-01-0.239D+00-0.537D+00 0.360D+00 0.134D+01
 Coeff:      0.132D-03 0.764D-01-0.239D+00-0.537D+00 0.360D+00 0.134D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.25D-06 MaxDP=5.42D-04 DE=-7.09D-09 OVMax= 6.92D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.76D-07    CP:  9.98D-01  1.11D+00  1.27D+00  5.51D-01  2.76D+00
                    CP:  2.42D+00
 E= -2747.49132201401     Delta-E=       -0.000000013167 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49132201401     IErMin= 7 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-03 0.123D+00-0.234D+00-0.614D+00-0.567D+00 0.101D+01
 Coeff-Com:  0.128D+01
 Coeff:     -0.852D-03 0.123D+00-0.234D+00-0.614D+00-0.567D+00 0.101D+01
 Coeff:      0.128D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=7.25D-04 DE=-1.32D-08 OVMax= 1.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.14D-06    CP:  9.98D-01  1.12D+00  1.14D+00  4.35D-01  3.00D+00
                    CP:  3.00D+00  2.29D+00
 E= -2747.49132202843     Delta-E=       -0.000000014419 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49132202843     IErMin= 8 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-03-0.835D-02 0.779D-01 0.165D+00-0.436D+00-0.653D+00
 Coeff-Com:  0.420D+00 0.143D+01
 Coeff:     -0.427D-03-0.835D-02 0.779D-01 0.165D+00-0.436D+00-0.653D+00
 Coeff:      0.420D+00 0.143D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.96D-06 MaxDP=8.24D-04 DE=-1.44D-08 OVMax= 1.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.98D-01  1.13D+00  9.49D-01  2.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00
 E= -2747.49132203669     Delta-E=       -0.000000008257 Rises=F Damp=F
 DIIS: error= 8.53D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49132203669     IErMin= 9 ErrMin= 8.53D-07
 ErrMax= 8.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.604D-01 0.136D+00 0.352D+00 0.439D-01-0.758D+00
 Coeff-Com: -0.384D+00 0.695D+00 0.976D+00
 Coeff:      0.186D-03-0.604D-01 0.136D+00 0.352D+00 0.439D-01-0.758D+00
 Coeff:     -0.384D+00 0.695D+00 0.976D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=4.27D-04 DE=-8.26D-09 OVMax= 6.14D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.95D-07    CP:  9.98D-01  1.13D+00  8.56D-01  1.56D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00  1.96D+00
 E= -2747.49132203833     Delta-E=       -0.000000001643 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49132203833     IErMin=10 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 3.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.186D-01 0.296D-01 0.856D-01 0.817D-01-0.116D+00
 Coeff-Com: -0.213D+00-0.154D-01 0.313D+00 0.852D+00
 Coeff:      0.141D-03-0.186D-01 0.296D-01 0.856D-01 0.817D-01-0.116D+00
 Coeff:     -0.213D+00-0.154D-01 0.313D+00 0.852D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.66D-07 MaxDP=1.03D-04 DE=-1.64D-09 OVMax= 1.46D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.98D-01  1.14D+00  8.40D-01  1.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  1.44D+00
 E= -2747.49132203849     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49132203849     IErMin=11 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 5.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-06 0.656D-02-0.173D-01-0.424D-01 0.817D-02 0.110D+00
 Coeff-Com:  0.175D-01-0.124D+00-0.106D+00 0.197D+00 0.950D+00
 Coeff:     -0.488D-06 0.656D-02-0.173D-01-0.424D-01 0.817D-02 0.110D+00
 Coeff:      0.175D-01-0.124D+00-0.106D+00 0.197D+00 0.950D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=3.11D-05 DE=-1.57D-10 OVMax= 4.04D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  9.98D-01  1.14D+00  8.36D-01  1.71D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.61D+00
                    CP:  1.51D+00
 E= -2747.49132203858     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49132203858     IErMin=12 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04 0.484D-02-0.924D-02-0.250D-01-0.122D-01 0.471D-01
 Coeff-Com:  0.403D-01-0.277D-01-0.794D-01-0.997D-01 0.239D+00 0.922D+00
 Coeff:     -0.244D-04 0.484D-02-0.924D-02-0.250D-01-0.122D-01 0.471D-01
 Coeff:      0.403D-01-0.277D-01-0.794D-01-0.997D-01 0.239D+00 0.922D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.11D-08 MaxDP=5.11D-06 DE=-8.64D-11 OVMax= 2.74D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  9.98D-01  1.14D+00  8.36D-01  1.74D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.66D+00
                    CP:  1.61D+00  1.24D+00
 E= -2747.49132203857     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.49132203858     IErMin=13 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 7.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-05-0.286D-02 0.879D-02 0.207D-01-0.108D-01-0.600D-01
 Coeff-Com:  0.223D-02 0.780D-01 0.453D-01-0.176D+00-0.585D+00 0.342D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.798D-05-0.286D-02 0.879D-02 0.207D-01-0.108D-01-0.600D-01
 Coeff:      0.223D-02 0.780D-01 0.453D-01-0.176D+00-0.585D+00 0.342D+00
 Coeff:      0.134D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.32D-08 MaxDP=5.57D-06 DE= 1.09D-11 OVMax= 4.57D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  9.98D-01  1.14D+00  8.37D-01  1.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.71D+00
                    CP:  1.68D+00  1.58D+00  2.33D+00
 E= -2747.49132203858     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 8.26D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49132203858     IErMin=14 ErrMin= 8.26D-08
 ErrMax= 8.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 5.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-04-0.739D-02 0.160D-01 0.412D-01 0.104D-01-0.925D-01
 Coeff-Com: -0.436D-01 0.736D-01 0.120D+00 0.201D-01-0.621D+00-0.937D+00
 Coeff-Com:  0.761D+00 0.166D+01
 Coeff:      0.250D-04-0.739D-02 0.160D-01 0.412D-01 0.104D-01-0.925D-01
 Coeff:     -0.436D-01 0.736D-01 0.120D+00 0.201D-01-0.621D+00-0.937D+00
 Coeff:      0.761D+00 0.166D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.14D-08 MaxDP=1.02D-05 DE=-1.73D-11 OVMax= 8.15D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  9.98D-01  1.14D+00  8.40D-01  1.85D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.75D+00
                    CP:  1.72D+00  2.17D+00  3.00D+00  2.80D+00
 E= -2747.49132203866     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 4.07D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49132203866     IErMin=15 ErrMin= 4.07D-08
 ErrMax= 4.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 3.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04-0.678D-03 0.193D-03 0.117D-02 0.111D-01 0.114D-02
 Coeff-Com: -0.946D-02-0.255D-01 0.106D-01 0.100D+00 0.137D+00-0.434D+00
 Coeff-Com: -0.482D+00 0.459D+00 0.123D+01
 Coeff:      0.114D-04-0.678D-03 0.193D-03 0.117D-02 0.111D-01 0.114D-02
 Coeff:     -0.946D-02-0.255D-01 0.106D-01 0.100D+00 0.137D+00-0.434D+00
 Coeff:     -0.482D+00 0.459D+00 0.123D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=6.67D-06 DE=-8.09D-11 OVMax= 5.04D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  9.98D-01  1.14D+00  8.42D-01  1.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00  1.76D+00
                    CP:  1.71D+00  2.45D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2747.49132203861     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.49132203866     IErMin=16 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-05 0.149D-02-0.363D-02-0.919D-02 0.188D-02 0.204D-01
 Coeff-Com:  0.862D-02-0.268D-01-0.243D-01 0.296D-01 0.194D+00 0.639D-01
 Coeff-Com: -0.347D+00-0.221D+00 0.415D+00 0.897D+00
 Coeff:     -0.182D-05 0.149D-02-0.363D-02-0.919D-02 0.188D-02 0.204D-01
 Coeff:      0.862D-02-0.268D-01-0.243D-01 0.296D-01 0.194D+00 0.639D-01
 Coeff:     -0.347D+00-0.221D+00 0.415D+00 0.897D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=1.57D-06 DE= 5.09D-11 OVMax= 1.48D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.65D-09    CP:  9.98D-01  1.14D+00  8.43D-01  1.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.76D+00
                    CP:  1.70D+00  2.48D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.32D+00
 E= -2747.49132203857     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 7.45D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.49132203866     IErMin=17 ErrMin= 7.45D-09
 ErrMax= 7.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-14 BMatP= 1.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05 0.520D-03-0.100D-02-0.275D-02-0.117D-02 0.440D-02
 Coeff-Com:  0.511D-02-0.321D-02-0.827D-02-0.880D-02 0.298D-01 0.873D-01
 Coeff-Com: -0.147D-01-0.130D+00-0.954D-01 0.243D+00 0.895D+00
 Coeff:     -0.238D-05 0.520D-03-0.100D-02-0.275D-02-0.117D-02 0.440D-02
 Coeff:      0.511D-02-0.321D-02-0.827D-02-0.880D-02 0.298D-01 0.873D-01
 Coeff:     -0.147D-01-0.130D+00-0.954D-01 0.243D+00 0.895D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.94D-09 MaxDP=4.52D-07 DE= 4.73D-11 OVMax= 3.54D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49132204     A.U. after   17 cycles
            NFock= 17  Conv=0.39D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739259689203D+03 PE=-9.696939609442D+03 EE= 2.615634346035D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 11:05:23 2021, MaxMem=  4294967296 cpu:      2308.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15160268D+03


 **** Warning!!: The largest beta MO coefficient is  0.15991103D+03

 Leave Link  801 at Sat Jul 24 11:05:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 11:05:24 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 11:05:24 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 11:09:56 2021, MaxMem=  4294967296 cpu:      4310.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.23D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-01 2.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.87D-03 6.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.84D-05 1.45D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.21D-07 6.56D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.76D-09 7.66D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.31D-11 7.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.42D-13 5.70D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.19D-15 5.42D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.93D-15 4.87D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-15 3.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   634 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 11:28:13 2021, MaxMem=  4294967296 cpu:     17495.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 11:28:15 2021, MaxMem=  4294967296 cpu:        15.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 11:28:15 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 11:32:07 2021, MaxMem=  4294967296 cpu:      3705.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.44807635D-01 2.49820040D+00 2.58126681D-01
 Polarizability= 1.34490381D+02 6.82904711D-01 1.28639864D+02
                -5.73986267D+00 1.22607727D+00 1.04465287D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000287   -0.000000346   -0.000000394
      2        6           0.000000757    0.000000125    0.000000086
      3        1          -0.000000166    0.000000368   -0.000000426
      4        1           0.000000171    0.000000149   -0.000000330
      5        1          -0.000000014   -0.000000133   -0.000000445
      6        7          -0.000001838    0.000002910   -0.000002519
      7        1          -0.000001375   -0.000000927    0.000000770
      8        1           0.000000134   -0.000000008    0.000000056
      9        6          -0.000001912   -0.000000303   -0.000000589
     10        1          -0.000000022   -0.000000376    0.000000058
     11        8           0.000000243   -0.000000720    0.000000080
     12        1          -0.000000007   -0.000000581   -0.000000370
     13        8          -0.000001028   -0.000001559   -0.000000043
     14        1           0.000006808    0.000000490   -0.000005009
     15        6          -0.000006130    0.000003835   -0.000005458
     16        7           0.000026763    0.000017299    0.000005219
     17        1          -0.000000529    0.000000261    0.000000523
     18        1           0.000001411   -0.000000090    0.000001882
     19        8           0.000006255   -0.000010862   -0.000006832
     20        6           0.000002776   -0.000007064    0.000005866
     21        1          -0.000000974   -0.000000503    0.000000306
     22        6          -0.000007726    0.000002483    0.000002889
     23        1           0.000008338    0.000000928    0.000001362
     24        8          -0.000001513    0.000001950   -0.000000062
     25        1          -0.000000600    0.000002008    0.000000556
     26        1           0.000000223    0.000000557   -0.000000199
     27       29          -0.000034055   -0.000007004    0.000002978
     28       17           0.000003724   -0.000002889    0.000000045
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000034055 RMS     0.000005905
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 11:32:08 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000034120 RMS     0.000006665
 Search for a local minimum.
 Step number  37 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66647D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.73D-08 DEPred=-4.33D-08 R= 1.55D+00
 Trust test= 1.55D+00 RLast= 7.98D-03 DXMaxT set to 1.70D+00
 ITU=  0  1  0  1  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0 -1
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00052   0.00173   0.00221   0.00256   0.00274
     Eigenvalues ---    0.00352   0.00437   0.00729   0.01246   0.01298
     Eigenvalues ---    0.01573   0.02273   0.02554   0.02718   0.03006
     Eigenvalues ---    0.03178   0.03650   0.03875   0.04281   0.04526
     Eigenvalues ---    0.04538   0.04756   0.04926   0.05134   0.05236
     Eigenvalues ---    0.05499   0.05769   0.05822   0.05970   0.06434
     Eigenvalues ---    0.07181   0.08612   0.09580   0.10293   0.13187
     Eigenvalues ---    0.13738   0.14046   0.16063   0.16282   0.16500
     Eigenvalues ---    0.16545   0.16709   0.16848   0.17396   0.19163
     Eigenvalues ---    0.20347   0.20662   0.20927   0.22160   0.22738
     Eigenvalues ---    0.27108   0.27422   0.29374   0.31437   0.32040
     Eigenvalues ---    0.34577   0.34958   0.35060   0.36022   0.36200
     Eigenvalues ---    0.36230   0.36517   0.36715   0.36905   0.39722
     Eigenvalues ---    0.42076   0.44668   0.47400   0.47416   0.47721
     Eigenvalues ---    0.47912   0.51125   0.52530   0.56283   0.56399
     Eigenvalues ---    0.88009   0.90574   2.77946
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.07981221D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.09D-05 SmlDif=  1.00D-05
 RMS Error=  0.1383982233D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.77791   -0.73686   -0.51361    0.47645   -0.00388
 Iteration  1 RMS(Cart)=  0.00030393 RMS(Int)=  0.00000307
 Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000307
 ITry= 1 IFail=0 DXMaxC= 2.60D-03 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89083   0.00000   0.00000   0.00000   0.00000   2.89083
    R2        2.05148   0.00000   0.00000   0.00000   0.00000   2.05148
    R3        2.05145   0.00000   0.00000   0.00000   0.00000   2.05145
    R4        2.05054   0.00000   0.00000   0.00000   0.00000   2.05054
    R5        2.77531   0.00000   0.00000   0.00000   0.00000   2.77531
    R6        2.87633   0.00000  -0.00001   0.00000  -0.00001   2.87632
    R7        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
    R8        1.91307   0.00000   0.00000   0.00000   0.00000   1.91307
    R9        1.90925   0.00000   0.00000   0.00000   0.00000   1.90925
   R10        2.47793   0.00000  -0.00002   0.00000  -0.00002   2.47792
   R11        2.28469   0.00000   0.00002   0.00000   0.00002   2.28471
   R12        1.81082   0.00000   0.00000   0.00000   0.00000   1.81082
   R13        4.19069   0.00000  -0.00040  -0.00001  -0.00041   4.19028
   R14        2.05188   0.00000  -0.00002   0.00000  -0.00002   2.05185
   R15        9.84480   0.00000   0.00083  -0.00007   0.00076   9.84556
   R16        2.05097   0.00000   0.00000   0.00000   0.00000   2.05097
   R17        2.89182  -0.00001  -0.00003   0.00000  -0.00004   2.89178
   R18        2.05072   0.00000   0.00000   0.00000   0.00000   2.05072
   R19       10.21282   0.00001   0.00042  -0.00005   0.00037  10.21319
   R20        1.90958   0.00000   0.00000   0.00000   0.00000   1.90958
   R21        2.77181   0.00000   0.00001   0.00000   0.00001   2.77182
   R22        1.91101   0.00000   0.00000   0.00000   0.00000   1.91102
   R23        2.29433   0.00001  -0.00003   0.00000  -0.00003   2.29430
   R24        3.98230   0.00000   0.00044   0.00001   0.00045   3.98275
   R25        2.87282   0.00002   0.00002   0.00000   0.00002   2.87284
   R26        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
   R27        2.46871   0.00000   0.00002   0.00000   0.00002   2.46873
   R28        1.81166   0.00000   0.00000   0.00000   0.00000   1.81166
   R29        4.16735   0.00000  -0.00004   0.00000  -0.00004   4.16731
    A1        1.93028   0.00000   0.00000   0.00000   0.00000   1.93028
    A2        1.91344   0.00000  -0.00001   0.00000  -0.00001   1.91343
    A3        1.94694   0.00000   0.00000   0.00000   0.00000   1.94694
    A4        1.90126   0.00000   0.00000   0.00000   0.00000   1.90126
    A5        1.89427   0.00000   0.00000   0.00000   0.00000   1.89427
    A6        1.87632   0.00000   0.00000   0.00000   0.00000   1.87632
    A7        1.93381   0.00000   0.00001   0.00000   0.00001   1.93382
    A8        1.91550   0.00000   0.00001   0.00000   0.00001   1.91551
    A9        1.90972   0.00000   0.00000   0.00000   0.00000   1.90972
   A10        1.89100   0.00000  -0.00004   0.00000  -0.00004   1.89097
   A11        1.92166   0.00000   0.00001   0.00000   0.00001   1.92168
   A12        1.89158   0.00000   0.00000   0.00000   0.00000   1.89158
   A13        1.95459   0.00000   0.00002   0.00000   0.00002   1.95461
   A14        1.92919   0.00000   0.00003   0.00000   0.00003   1.92923
   A15        1.85481   0.00000  -0.00002   0.00000  -0.00002   1.85479
   A16        2.05978   0.00000   0.00003   0.00000   0.00003   2.05981
   A17        2.13372   0.00001  -0.00002   0.00000  -0.00002   2.13370
   A18        2.08892   0.00000  -0.00001   0.00000  -0.00001   2.08891
   A19        1.99179   0.00000   0.00000   0.00000   0.00000   1.99179
   A20        1.97128   0.00000   0.00005   0.00000   0.00006   1.97134
   A21        1.90244   0.00000   0.00000   0.00000   0.00000   1.90244
   A22        1.93031   0.00001  -0.00001   0.00000  -0.00002   1.93029
   A23        1.89490   0.00000  -0.00002   0.00000  -0.00002   1.89488
   A24        1.91045   0.00000   0.00002   0.00000   0.00002   1.91047
   A25        1.87643   0.00000   0.00001   0.00000   0.00001   1.87644
   A26        1.68832   0.00001   0.00014  -0.00001   0.00014   1.68846
   A27        1.94803  -0.00001   0.00001   0.00000   0.00002   1.94804
   A28        0.80662   0.00000  -0.00030   0.00001  -0.00028   0.80634
   A29        2.66436  -0.00001  -0.00025   0.00001  -0.00023   2.66413
   A30        1.94614   0.00000  -0.00004   0.00000  -0.00004   1.94610
   A31        1.84954   0.00000   0.00001   0.00000   0.00001   1.84955
   A32        1.96411  -0.00001  -0.00002   0.00000  -0.00002   1.96409
   A33        1.99825  -0.00001  -0.00003   0.00000  -0.00003   1.99823
   A34        1.93662  -0.00001  -0.00001   0.00000  -0.00002   1.93661
   A35        1.91912   0.00000  -0.00004   0.00000  -0.00004   1.91907
   A36        1.91193   0.00000   0.00001   0.00000   0.00002   1.91195
   A37        1.87433   0.00002   0.00006   0.00000   0.00006   1.87439
   A38        1.92960  -0.00001  -0.00002   0.00000  -0.00002   1.92958
   A39        1.89142   0.00000   0.00000   0.00000   0.00000   1.89142
   A40        2.12518   0.00002   0.00006   0.00000   0.00007   2.12525
   A41        2.08228  -0.00001  -0.00001   0.00000  -0.00001   2.08227
   A42        2.07526  -0.00001  -0.00005   0.00000  -0.00006   2.07520
   A43        1.99292   0.00000   0.00000   0.00000   0.00000   1.99291
   A44        1.53316   0.00000  -0.00003   0.00000  -0.00002   1.53314
   A45        2.16570   0.00000   0.00084   0.00001   0.00086   2.16655
   A46        2.58345   0.00000  -0.00081  -0.00001  -0.00083   2.58262
   A47        0.52762   0.00001  -0.00027   0.00000  -0.00026   0.52735
   A48        0.60087   0.00001  -0.00008   0.00000  -0.00008   0.60079
    D1        0.97681   0.00000  -0.00001   0.00000  -0.00001   0.97680
    D2       -1.11082   0.00000   0.00002   0.00000   0.00002  -1.11080
    D3        3.09886   0.00000   0.00001   0.00000   0.00001   3.09887
    D4       -1.12000   0.00000  -0.00001   0.00000  -0.00001  -1.12002
    D5        3.07555   0.00000   0.00002   0.00000   0.00002   3.07557
    D6        1.00205   0.00000   0.00001   0.00000   0.00001   1.00206
    D7        3.08689   0.00000  -0.00001   0.00000  -0.00001   3.08688
    D8        0.99926   0.00000   0.00002   0.00000   0.00002   0.99928
    D9       -1.07425   0.00000   0.00001   0.00000   0.00001  -1.07423
   D10        2.55635   0.00000  -0.00014   0.00000  -0.00014   2.55621
   D11        0.49177   0.00000  -0.00015   0.00000  -0.00015   0.49162
   D12       -1.62457   0.00000  -0.00014   0.00000  -0.00014  -1.62471
   D13        2.59404   0.00000  -0.00015   0.00000  -0.00016   2.59388
   D14        0.44133   0.00000  -0.00016   0.00000  -0.00016   0.44117
   D15       -1.62324   0.00000  -0.00017   0.00000  -0.00017  -1.62342
   D16       -1.28672   0.00000   0.00007   0.00000   0.00007  -1.28665
   D17        1.81274   0.00000   0.00009   0.00000   0.00009   1.81284
   D18        2.88284   0.00000   0.00008   0.00000   0.00008   2.88292
   D19       -0.30088   0.00000   0.00010   0.00000   0.00010  -0.30078
   D20        0.79793   0.00000   0.00008   0.00000   0.00009   0.79801
   D21       -2.38579   0.00000   0.00011   0.00000   0.00011  -2.38569
   D22       -0.09061   0.00000   0.00005   0.00000   0.00005  -0.09057
   D23        3.09199   0.00000   0.00003   0.00000   0.00003   3.09202
   D24        0.08691   0.00000  -0.00015   0.00000  -0.00015   0.08676
   D25       -3.09749   0.00000  -0.00013   0.00000  -0.00013  -3.09762
   D26       -1.57661   0.00000   0.00002   0.00000   0.00001  -1.57660
   D27        1.59848   0.00000  -0.00004   0.00000  -0.00003   1.59845
   D28        0.96927   0.00001   0.00005   0.00000   0.00005   0.96931
   D29       -1.10175   0.00000   0.00001   0.00000   0.00001  -1.10175
   D30        3.10461   0.00000   0.00002   0.00000   0.00002   3.10463
   D31       -1.12711   0.00001   0.00005   0.00000   0.00005  -1.12706
   D32        3.08505   0.00000   0.00001   0.00000   0.00001   3.08506
   D33        1.00823   0.00000   0.00003   0.00000   0.00002   1.00825
   D34        3.08089   0.00002   0.00002   0.00000   0.00002   3.08091
   D35        1.00987   0.00000  -0.00002   0.00000  -0.00002   1.00985
   D36       -1.06695   0.00000  -0.00001   0.00000  -0.00001  -1.06696
   D37        0.27650   0.00003   0.00009   0.00000   0.00008   0.27659
   D38       -1.79452   0.00002   0.00004   0.00000   0.00004  -1.79447
   D39        2.41184   0.00002   0.00006   0.00000   0.00006   2.41190
   D40       -2.93775  -0.00001   0.00103  -0.00001   0.00102  -2.93673
   D41        1.41545   0.00001   0.00107   0.00000   0.00106   1.41651
   D42        0.68172  -0.00001   0.00131  -0.00002   0.00130   0.68302
   D43        0.41990   0.00000   0.00016   0.00002   0.00019   0.42009
   D44        2.51776   0.00000   0.00015   0.00002   0.00017   2.51793
   D45       -1.70514   0.00001   0.00017   0.00002   0.00020  -1.70494
   D46        2.49554  -0.00001   0.00014   0.00002   0.00016   2.49571
   D47       -1.68979   0.00000   0.00012   0.00002   0.00014  -1.68964
   D48        0.37051   0.00000   0.00015   0.00002   0.00017   0.37068
   D49        0.01682  -0.00001   0.00012  -0.00002   0.00009   0.01691
   D50        3.12515  -0.00001   0.00009  -0.00002   0.00007   3.12522
   D51       -1.54554   0.00000  -0.00019   0.00001  -0.00020  -1.54574
   D52        1.54365  -0.00001  -0.00003   0.00002  -0.00002   1.54363
   D53        1.85075   0.00000  -0.00013  -0.00001  -0.00014   1.85061
   D54       -1.25770   0.00000  -0.00011  -0.00001  -0.00012  -1.25783
   D55       -0.25819  -0.00001  -0.00013   0.00000  -0.00013  -0.25832
   D56        2.91654  -0.00001  -0.00011   0.00000  -0.00011   2.91643
   D57       -2.34308   0.00000  -0.00014   0.00000  -0.00014  -2.34322
   D58        0.83165   0.00000  -0.00012  -0.00001  -0.00013   0.83152
   D59        3.10499   0.00000  -0.00003   0.00000  -0.00004   3.10496
   D60       -0.06891   0.00000  -0.00005   0.00000  -0.00005  -0.06896
   D61        1.10305   0.00001   0.00086   0.00000   0.00085   1.10390
   D62        1.45637   0.00001   0.00080   0.00000   0.00080   1.45716
   D63       -1.97529   0.00002   0.00070  -0.00001   0.00068  -1.97462
   D64       -1.62198   0.00001   0.00063  -0.00001   0.00062  -1.62136
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.002602     0.001800     NO 
 RMS     Displacement     0.000304     0.001200     YES
 Predicted change in Energy=-1.275957D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 11:32:11 2021, MaxMem=  4294967296 cpu:        46.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.876911   -1.103305   -1.160292
      2          6           0       -2.825267    0.200688   -0.362102
      3          1           0       -1.885970   -1.377171   -1.508930
      4          1           0       -3.530609   -0.980153   -2.018197
      5          1           0       -3.270842   -1.920086   -0.564367
      6          7           0       -2.221361    1.276377   -1.159012
      7          1           0       -2.628083    2.178981   -0.947491
      8          1           0       -2.379027    1.118752   -2.144438
      9          6           0       -1.984783    0.003486    0.891466
     10          1           0       -3.833500    0.480012   -0.059164
     11          8           0       -2.500590   -0.692660    1.875702
     12          1           0       -3.412221   -0.952627    1.735787
     13          8           0       -0.856563    0.427816    0.985163
     14          1           0        1.648704   -0.327821    1.399869
     15          6           0        2.613952   -0.204428    0.918188
     16          7           0        1.749550    1.759053   -0.305130
     17          1           0        3.251651    0.400813    1.554553
     18          1           0        1.845407    2.137231    0.627028
     19          8           0        0.476612   -0.128666   -1.645394
     20          6           0        2.453682    0.479554   -0.441294
     21          1           0        3.079606   -1.179953    0.822448
     22          6           0        1.627944   -0.397138   -1.369033
     23          1           0        2.108559    2.467513   -0.931115
     24          8           0        2.163655   -1.487030   -1.850508
     25          1           0        3.433942    0.628546   -0.892084
     26          1           0        3.083932   -1.610811   -1.612074
     27         29           0       -0.242705    1.645250   -0.763521
     28         17           0       -0.487652    3.832866   -0.895611
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529761   0.000000
     3  H    1.085594   2.164978   0.000000
     4  H    1.085582   2.152798   1.766865   0.000000
     5  H    1.085100   2.176495   1.762052   1.750593   0.000000
     6  N    2.468326   1.468630   2.697452   2.746681   3.416488
     7  H    3.298575   2.072488   3.675889   3.455588   4.166807
     8  H    2.480719   2.053946   2.622328   2.397390   3.539279
     9  C    2.496114   1.522083   2.770898   3.438497   2.733776
    10  H    2.152775   1.089187   3.056767   2.462039   2.516404
    11  O    3.086666   2.431306   3.507427   4.038074   2.837922
    12  H    2.948989   2.464912   3.610799   3.755951   2.499335
    13  O    3.321010   2.396353   3.246252   4.260642   3.707079
    14  H    5.257089   4.837384   4.696399   6.239711   5.531317
    15  C    5.939498   5.602532   5.245524   6.854177   6.306525
    16  N    5.507135   4.833291   4.949954   6.190148   6.229576
    17  H    6.869645   6.375151   6.240297   7.789137   7.240119
    18  H    5.999656   5.152065   5.553063   6.754024   6.637564
    19  O    3.525813   3.557769   2.675665   4.113616   4.291995
    20  C    5.606926   5.286903   4.839406   6.358389   6.208349
    21  H    6.278314   6.178742   5.489186   7.197509   6.542114
    22  C    4.564642   4.604606   3.650703   5.231825   5.192780
    23  H    6.136625   5.459387   5.574202   6.698385   6.951510
    24  O    5.102053   5.472941   4.065490   5.719238   5.601380
    25  H    6.549664   6.296161   5.718816   7.236091   7.180324
    26  H    5.999443   6.305759   4.976460   6.656938   6.447984
    27  Cu   3.827665   2.986223   3.520083   4.390588   4.681977
    28  Cl   5.490391   4.352217   5.429175   5.803872   6.399401
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012352   0.000000
     8  H    1.010331   1.618269   0.000000
     9  C    2.425011   2.920339   3.258214   0.000000
    10  H    2.107808   2.264652   2.621421   2.132728   0.000000
    11  O    3.628300   4.029019   4.411067   1.311257   2.625932
    12  H    3.842716   4.197836   4.518213   1.914317   2.334905
    13  O    2.679592   3.152779   3.548195   1.209015   3.155234
    14  H    4.909045   5.484985   5.556735   3.683812   5.730265
    15  C    5.466973   6.053125   6.005024   4.603511   6.556929
    16  N    4.090260   4.444394   4.564886   4.296406   5.732966
    17  H    6.171216   6.632750   6.775138   5.293184   7.267030
    18  H    4.524335   4.742675   5.154043   4.392397   5.955436
    19  O    3.080547   3.930831   3.155910   3.537173   4.632891
    20  C    4.796464   5.382250   5.163753   4.658633   6.298784
    21  H    6.169278   6.855132   6.624434   5.201281   7.164061
    22  C    4.202608   4.992780   4.353733   4.280439   5.684411
    23  H    4.496548   4.745450   4.840427   5.113578   6.326019
    24  O    5.229049   6.100478   5.245231   5.191300   6.560796
    25  H    5.698542   6.257400   5.966514   5.738844   7.316524
    26  H    6.057001   6.887040   6.130077   5.879247   7.391478
    27  Cu   2.051234   2.451274   2.597692   2.910191   3.840275
    28  Cl   3.100123   2.705452   3.535998   4.483213   4.809986
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958243   0.000000
    13  O    2.179759   3.000075   0.000000
    14  H    4.192394   5.110400   2.649402   0.000000
    15  C    5.226255   6.127237   3.528271   1.085793   0.000000
    16  N    5.369414   6.177575   3.198261   2.696708   2.469606
    17  H    5.864051   6.802341   4.147573   1.767562   1.085328
    18  H    5.334337   6.198324   3.217297   2.590841   2.481693
    19  O    4.645421   5.218651   3.001143   3.269112   3.338550
    20  C    5.593510   6.418694   3.604882   2.165577   1.530264
    21  H    5.699595   6.559701   4.254976   1.762675   1.085195
    22  C    5.259318   5.945733   3.520733   2.769847   2.498145
    23  H    6.253732   7.020593   4.077307   3.668630   3.288558
    24  O    6.022528   6.651127   4.563922   3.489110   3.084398
    25  H    6.680186   7.501717   4.687513   3.058555   2.154835
    26  H    6.647892   7.337669   5.140929   3.574597   2.932750
    27  Cu   4.186808   4.800140   2.217400   3.485784   3.796043
    28  Cl   5.675603   6.195022   3.907399   5.210044   5.404587
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749463   0.000000
    18  H    1.010508   2.419291   0.000000
    19  O    2.642000   4.268589   3.488809   0.000000
    20  C    1.466786   2.150897   2.063783   2.393448   0.000000
    21  H    3.417344   1.750542   3.544735   3.737784   2.177794
    22  C    2.407455   3.438096   3.233354   1.214092   1.520241
    23  H    1.011266   3.428768   1.614356   3.148585   2.076299
    24  O    3.618941   4.042540   4.401674   2.175624   2.436689
    25  H    2.111809   2.463965   2.665947   3.144304   1.089183
    26  H    3.852878   3.755302   4.538210   2.999331   2.477412
    27  Cu   2.047475   4.374084   2.556537   2.107580   2.955195
    28  Cl   3.107160   5.636016   3.261407   4.145566   4.483587
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.742756   0.000000
    23  H    4.161962   2.937514   0.000000
    24  O    2.842175   1.306396   4.060386   0.000000
    25  H    2.517110   2.130994   2.267149   2.647238   0.000000
    26  H    2.472359   1.911014   4.248269   0.958688   2.378154
    27  Cu   4.640562   2.835017   2.496526   4.096741   3.816798
    28  Cl   6.387911   4.753190   2.933558   6.020179   5.064245
                   26         27         28
    26  H    0.000000
    27  Cu   4.731648   0.000000
    28  Cl   6.550050   2.205246   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.51D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.505098    1.740715    1.344941
      2          6           0       -2.577232    0.585936    0.344216
      3          1           0       -1.473017    1.963337    1.597455
      4          1           0       -3.039346    1.472079    2.250978
      5          1           0       -2.965150    2.640318    0.949331
      6          7           0       -1.885401   -0.599979    0.865611
      7          1           0       -2.328049   -1.459574    0.565584
      8          1           0       -1.907530   -0.607733    1.875670
      9          6           0       -1.910029    0.994363   -0.961449
     10          1           0       -3.620388    0.350261    0.137793
     11          8           0       -2.544418    1.837495   -1.739956
     12          1           0       -3.425739    2.062056   -1.438168
     13          8           0       -0.809946    0.602208   -1.274099
     14          1           0        1.626328    1.440104   -1.892023
     15          6           0        2.645830    1.248789   -1.571149
     16          7           0        1.928819   -0.897162   -0.581329
     17          1           0        3.184836    0.762432   -2.377912
     18          1           0        1.894091   -1.116306   -1.567177
     19          8           0        0.870755    0.732519    1.208868
     20          6           0        2.660768    0.349474   -0.333119
     21          1           0        3.132258    2.199887   -1.380237
     22          6           0        1.977895    1.053941    0.828148
     23          1           0        2.359648   -1.695191   -0.133896
     24          8           0        2.586892    2.055243    1.405371
     25          1           0        3.690684    0.138123   -0.048646
     26          1           0        3.468361    2.225460    1.069037
     27         29           0        0.017596   -0.879598    0.152887
     28         17           0       -0.234721   -3.061526   -0.043676
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5629078      0.4539898      0.3334804
 Leave Link  202 at Sat Jul 24 11:32:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1594.5277143708 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sat Jul 24 11:32:12 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sat Jul 24 11:32:13 2021, MaxMem=  4294967296 cpu:        15.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 11:32:13 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26695.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000107    0.000016   -0.000115 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sat Jul 24 11:32:15 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49132166911    
 DIIS: error= 5.36D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49132166911     IErMin= 1 ErrMin= 5.36D-05
 ErrMax= 5.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 3.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 RMSDP=9.93D-05 MaxDP=1.07D-02              OVMax= 1.44D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.55D-05    CP:  9.99D-01
 E= -2747.49132202398     Delta-E=       -0.000000354874 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49132202398     IErMin= 2 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 3.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-01 0.102D+01
 Coeff:     -0.177D-01 0.102D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.11D-03 DE=-3.55D-07 OVMax= 4.78D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.70D-06    CP:  9.99D-01  1.10D+00
 E= -2747.49132203834     Delta-E=       -0.000000014363 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49132203834     IErMin= 3 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.449D+00 0.564D+00
 Coeff:     -0.131D-01 0.449D+00 0.564D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=3.29D-04 DE=-1.44D-08 OVMax= 1.99D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.99D-01  1.10D+00  1.04D+00
 E= -2747.49132204308     Delta-E=       -0.000000004742 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49132204308     IErMin= 3 ErrMin= 2.50D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.122D+00 0.240D+00 0.882D+00
 Coeff:     -0.104D-03-0.122D+00 0.240D+00 0.882D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.51D-04 DE=-4.74D-09 OVMax= 2.30D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  9.99D-01  1.12D+00  1.20D+00  1.12D+00
 E= -2747.49132204589     Delta-E=       -0.000000002810 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49132204589     IErMin= 5 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.808D-03-0.711D-01 0.351D-01 0.290D+00 0.745D+00
 Coeff:      0.808D-03-0.711D-01 0.351D-01 0.290D+00 0.745D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.51D-07 MaxDP=9.90D-05 DE=-2.81D-09 OVMax= 1.56D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  9.99D-01  1.11D+00  1.14D+00  1.16D+00  1.30D+00
 E= -2747.49132204721     Delta-E=       -0.000000001317 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49132204721     IErMin= 6 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.456D-03 0.391D-01-0.134D+00-0.406D+00 0.344D+00 0.116D+01
 Coeff:      0.456D-03 0.391D-01-0.134D+00-0.406D+00 0.344D+00 0.116D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.40D-04 DE=-1.32D-09 OVMax= 2.92D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.99D-01  1.12D+00  1.09D+00  1.19D+00  2.21D+00
                    CP:  1.93D+00
 E= -2747.49132204931     Delta-E=       -0.000000002099 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49132204931     IErMin= 7 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 8.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-03 0.131D+00-0.175D+00-0.754D+00-0.524D+00 0.924D+00
 Coeff-Com:  0.140D+01
 Coeff:     -0.650D-03 0.131D+00-0.175D+00-0.754D+00-0.524D+00 0.924D+00
 Coeff:      0.140D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=3.79D-04 DE=-2.10D-09 OVMax= 5.61D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.43D-07    CP:  9.99D-01  1.12D+00  8.87D-01  1.31D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00
 E= -2747.49132205227     Delta-E=       -0.000000002963 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49132205227     IErMin= 8 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 6.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-03 0.267D-01 0.218D-01-0.105D-01-0.457D+00-0.477D+00
 Coeff-Com:  0.600D+00 0.130D+01
 Coeff:     -0.598D-03 0.267D-01 0.218D-01-0.105D-01-0.457D+00-0.477D+00
 Coeff:      0.600D+00 0.130D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=3.27D-04 DE=-2.96D-09 OVMax= 4.94D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.70D-07    CP:  9.99D-01  1.13D+00  7.05D-01  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00
 E= -2747.49132205377     Delta-E=       -0.000000001497 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49132205377     IErMin= 9 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 2.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.538D-01 0.832D-01 0.346D+00 0.101D+00-0.602D+00
 Coeff-Com: -0.479D+00 0.445D+00 0.116D+01
 Coeff:      0.111D-03-0.538D-01 0.832D-01 0.346D+00 0.101D+00-0.602D+00
 Coeff:     -0.479D+00 0.445D+00 0.116D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=2.12D-04 DE=-1.50D-09 OVMax= 2.98D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.53D-07    CP:  9.99D-01  1.14D+00  5.82D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.49132205417     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 8.45D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49132205417     IErMin=10 ErrMin= 8.45D-08
 ErrMax= 8.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 7.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.235D-01 0.254D-01 0.120D+00 0.115D+00-0.153D+00
 Coeff-Com: -0.240D+00-0.689D-01 0.415D+00 0.810D+00
 Coeff:      0.139D-03-0.235D-01 0.254D-01 0.120D+00 0.115D+00-0.153D+00
 Coeff:     -0.240D+00-0.689D-01 0.415D+00 0.810D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=4.69D-05 DE=-3.95D-10 OVMax= 6.47D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.34D-08    CP:  9.99D-01  1.14D+00  5.66D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.33D+00
 E= -2747.49132205420     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 5.65D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49132205420     IErMin=11 ErrMin= 5.65D-08
 ErrMax= 5.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-05 0.548D-02-0.105D-01-0.423D-01 0.620D-02 0.788D-01
 Coeff-Com:  0.491D-01-0.106D+00-0.135D+00 0.171D+00 0.984D+00
 Coeff:      0.941D-05 0.548D-02-0.105D-01-0.423D-01 0.620D-02 0.788D-01
 Coeff:      0.491D-01-0.106D+00-0.135D+00 0.171D+00 0.984D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.72D-05 DE=-3.18D-11 OVMax= 1.80D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  9.99D-01  1.14D+00  5.64D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  1.41D+00
                    CP:  1.52D+00
 E= -2747.49132205412     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.49132205420     IErMin=12 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 3.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.744D-02-0.949D-02-0.421D-01-0.269D-01 0.642D-01
 Coeff-Com:  0.711D-01-0.175D-01-0.141D+00-0.135D+00 0.328D+00 0.901D+00
 Coeff:     -0.303D-04 0.744D-02-0.949D-02-0.421D-01-0.269D-01 0.642D-01
 Coeff:      0.711D-01-0.175D-01-0.141D+00-0.135D+00 0.328D+00 0.901D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=2.71D-06 DE= 7.37D-11 OVMax= 1.30D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  9.99D-01  1.14D+00  5.64D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  1.43D+00
                    CP:  1.72D+00  1.39D+00
 E= -2747.49132205418     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.68D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.49132205420     IErMin=13 ErrMin= 4.68D-08
 ErrMax= 4.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 2.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04-0.375D-02 0.767D-02 0.307D-01-0.999D-02-0.575D-01
 Coeff-Com: -0.338D-01 0.890D-01 0.100D+00-0.168D+00-0.806D+00 0.148D+00
 Coeff-Com:  0.170D+01
 Coeff:     -0.111D-04-0.375D-02 0.767D-02 0.307D-01-0.999D-02-0.575D-01
 Coeff:     -0.338D-01 0.890D-01 0.100D+00-0.168D+00-0.806D+00 0.148D+00
 Coeff:      0.170D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=4.44D-06 DE=-5.46D-11 OVMax= 2.63D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  9.99D-01  1.14D+00  5.66D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.44D+00
                    CP:  1.94D+00  1.89D+00  2.80D+00
 E= -2747.49132205410     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2747.49132205420     IErMin=14 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.904D-02 0.131D-01 0.567D-01 0.182D-01-0.897D-01
 Coeff-Com: -0.868D-01 0.680D-01 0.187D+00 0.258D-01-0.780D+00-0.752D+00
 Coeff-Com:  0.985D+00 0.136D+01
 Coeff:      0.213D-04-0.904D-02 0.131D-01 0.567D-01 0.182D-01-0.897D-01
 Coeff:     -0.868D-01 0.680D-01 0.187D+00 0.258D-01-0.780D+00-0.752D+00
 Coeff:      0.985D+00 0.136D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=7.30D-06 DE= 7.46D-11 OVMax= 3.37D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  9.99D-01  1.14D+00  5.69D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.45D+00
                    CP:  2.18D+00  2.36D+00  3.00D+00  2.46D+00
 E= -2747.49132205421     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49132205421     IErMin=15 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 9.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.255D-02 0.241D-02 0.126D-01 0.120D-01-0.957D-02
 Coeff-Com: -0.287D-01-0.118D-01 0.368D-01 0.104D+00 0.372D-01-0.440D+00
 Coeff-Com: -0.399D+00 0.660D+00 0.103D+01
 Coeff:      0.164D-04-0.255D-02 0.241D-02 0.126D-01 0.120D-01-0.957D-02
 Coeff:     -0.287D-01-0.118D-01 0.368D-01 0.104D+00 0.372D-01-0.440D+00
 Coeff:     -0.399D+00 0.660D+00 0.103D+01
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=4.16D-06 DE=-1.07D-10 OVMax= 2.04D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.78D-09    CP:  9.99D-01  1.14D+00  5.71D-01  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.45D+00
                    CP:  2.32D+00  2.63D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2747.49132205414     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 7.21D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.49132205421     IErMin=16 ErrMin= 7.21D-09
 ErrMax= 7.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 3.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-06 0.139D-02-0.250D-02-0.944D-02-0.204D-02 0.215D-01
 Coeff-Com:  0.960D-02-0.186D-01-0.358D-01 0.269D-01 0.200D+00 0.480D-01
 Coeff-Com: -0.359D+00-0.123D+00 0.295D+00 0.949D+00
 Coeff:     -0.161D-06 0.139D-02-0.250D-02-0.944D-02-0.204D-02 0.215D-01
 Coeff:      0.960D-02-0.186D-01-0.358D-01 0.269D-01 0.200D+00 0.480D-01
 Coeff:     -0.359D+00-0.123D+00 0.295D+00 0.949D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=8.01D-09 MaxDP=6.96D-07 DE= 7.28D-11 OVMax= 6.24D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49132205     A.U. after   16 cycles
            NFock= 16  Conv=0.80D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739259553339D+03 PE=-9.696886426958D+03 EE= 2.615607837194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sat Jul 24 11:34:31 2021, MaxMem=  4294967296 cpu:      2164.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15166446D+03


 **** Warning!!: The largest beta MO coefficient is  0.15952636D+03

 Leave Link  801 at Sat Jul 24 11:34:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sat Jul 24 11:34:33 2021, MaxMem=  4294967296 cpu:        32.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 11:34:33 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 11:39:04 2021, MaxMem=  4294967296 cpu:      4294.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 3.23D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-01 2.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.88D-03 6.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 8.84D-05 1.45D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 8.21D-07 6.56D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.76D-09 7.67D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 6.31D-11 7.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.43D-13 5.71D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.71D-15 5.53D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-15 6.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      122.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 11:57:14 2021, MaxMem=  4294967296 cpu:     17416.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sat Jul 24 11:57:16 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 11:57:16 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 12:01:06 2021, MaxMem=  4294967296 cpu:      3670.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.42828756D-01 2.49814211D+00 2.57359164D-01
 Polarizability= 1.34494578D+02 6.78363700D-01 1.28643003D+02
                -5.73996101D+00 1.22135892D+00 1.04464262D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000092    0.000000015   -0.000000347
      2        6          -0.000000114   -0.000000233   -0.000000142
      3        1           0.000000197    0.000000066   -0.000000367
      4        1           0.000000144    0.000000082   -0.000000361
      5        1           0.000000186   -0.000000182   -0.000000546
      6        7           0.000000170   -0.000000455    0.000000580
      7        1           0.000000090    0.000000089    0.000000203
      8        1          -0.000000017    0.000000234    0.000000102
      9        6           0.000000264   -0.000000388   -0.000000018
     10        1          -0.000000030   -0.000000303   -0.000000105
     11        8          -0.000000055   -0.000000571   -0.000000324
     12        1           0.000000009   -0.000000642   -0.000000343
     13        8          -0.000000009   -0.000000134    0.000000066
     14        1          -0.000001336   -0.000000389    0.000000868
     15        6           0.000001202   -0.000000584    0.000000707
     16        7          -0.000003412   -0.000002556   -0.000000131
     17        1          -0.000000012   -0.000000169    0.000000086
     18        1          -0.000000453   -0.000000060    0.000000228
     19        8          -0.000000952    0.000001814    0.000001398
     20        6          -0.000000514    0.000001387   -0.000000914
     21        1           0.000000207    0.000000057   -0.000000084
     22        6           0.000001200    0.000000045   -0.000000587
     23        1          -0.000001351    0.000000154    0.000000401
     24        8           0.000000408    0.000000232   -0.000000272
     25        1           0.000000081    0.000000077    0.000000123
     26        1           0.000000166    0.000000467   -0.000000248
     27       29           0.000005031    0.000001462   -0.000001163
     28       17          -0.000001191    0.000000484    0.000001189
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005031 RMS     0.000000925
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 12:01:07 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004635 RMS     0.000000925
 Search for a local minimum.
 Step number  38 out of a maximum of  151
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .92505D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.56D-08 DEPred=-1.28D-08 R= 1.22D+00
 Trust test= 1.22D+00 RLast= 3.07D-03 DXMaxT set to 1.70D+00
 ITU=  0  0  1  0  1  0  1  1  1  0 -1  1  1  1  0 -1  0 -1  1  0
 ITU= -1  1  1  1  1  1  1  0 -1  1  1  1  1  1  0  1  0  0
     Eigenvalues ---    0.00051   0.00173   0.00221   0.00256   0.00274
     Eigenvalues ---    0.00353   0.00436   0.00731   0.01246   0.01298
     Eigenvalues ---    0.01572   0.02272   0.02551   0.02718   0.03006
     Eigenvalues ---    0.03178   0.03649   0.03875   0.04281   0.04526
     Eigenvalues ---    0.04537   0.04756   0.04926   0.05133   0.05235
     Eigenvalues ---    0.05498   0.05769   0.05821   0.05970   0.06433
     Eigenvalues ---    0.07181   0.08611   0.09579   0.10292   0.13187
     Eigenvalues ---    0.13737   0.14046   0.16063   0.16281   0.16500
     Eigenvalues ---    0.16544   0.16709   0.16846   0.17395   0.19163
     Eigenvalues ---    0.20346   0.20663   0.20927   0.22159   0.22738
     Eigenvalues ---    0.27109   0.27423   0.29377   0.31437   0.32041
     Eigenvalues ---    0.34575   0.34958   0.35061   0.36014   0.36200
     Eigenvalues ---    0.36230   0.36512   0.36714   0.36904   0.39718
     Eigenvalues ---    0.42058   0.44665   0.47400   0.47416   0.47720
     Eigenvalues ---    0.47910   0.51127   0.52527   0.56283   0.56399
     Eigenvalues ---    0.88012   0.90571   2.77937
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-2.24486744D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.02D-07 SmlDif=  1.00D-05
 RMS Error=  0.3176197953D-05 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.57452    0.74349   -0.30516   -0.22390    0.21105
 Iteration  1 RMS(Cart)=  0.00004702 RMS(Int)=  0.00000149
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000149
 ITry= 1 IFail=0 DXMaxC= 4.48D-04 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89083   0.00000   0.00000   0.00000   0.00000   2.89083
    R2        2.05148   0.00000   0.00000   0.00000   0.00000   2.05148
    R3        2.05145   0.00000   0.00000   0.00000   0.00000   2.05145
    R4        2.05054   0.00000   0.00000   0.00000   0.00000   2.05054
    R5        2.77531   0.00000   0.00000   0.00000   0.00000   2.77531
    R6        2.87632   0.00000   0.00000   0.00000   0.00000   2.87632
    R7        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
    R8        1.91307   0.00000   0.00000   0.00000   0.00000   1.91307
    R9        1.90925   0.00000   0.00000   0.00000   0.00000   1.90925
   R10        2.47792   0.00000   0.00000   0.00000   0.00000   2.47792
   R11        2.28471   0.00000   0.00000   0.00000   0.00000   2.28470
   R12        1.81082   0.00000   0.00000   0.00000   0.00000   1.81082
   R13        4.19028   0.00000   0.00006   0.00000   0.00006   4.19034
   R14        2.05185   0.00000   0.00000   0.00000   0.00000   2.05185
   R15        9.84556   0.00000  -0.00015  -0.00001  -0.00016   9.84540
   R16        2.05097   0.00000   0.00000   0.00000   0.00000   2.05097
   R17        2.89178   0.00000   0.00001   0.00000   0.00000   2.89178
   R18        2.05072   0.00000   0.00000   0.00000   0.00000   2.05072
   R19       10.21319   0.00000  -0.00007  -0.00001  -0.00008  10.21311
   R20        1.90958   0.00000   0.00000   0.00000   0.00000   1.90958
   R21        2.77182   0.00000   0.00000   0.00000   0.00000   2.77182
   R22        1.91102   0.00000   0.00000   0.00000   0.00000   1.91102
   R23        2.29430   0.00000   0.00000   0.00000   0.00000   2.29430
   R24        3.98275   0.00000  -0.00006   0.00000  -0.00007   3.98268
   R25        2.87284   0.00000   0.00000   0.00000   0.00000   2.87284
   R26        2.05826   0.00000   0.00000   0.00000   0.00000   2.05826
   R27        2.46873   0.00000   0.00000   0.00000   0.00000   2.46873
   R28        1.81166   0.00000   0.00000   0.00000   0.00000   1.81166
   R29        4.16731   0.00000   0.00000   0.00000   0.00000   4.16731
    A1        1.93028   0.00000   0.00000   0.00000   0.00000   1.93028
    A2        1.91343   0.00000   0.00000   0.00000   0.00000   1.91343
    A3        1.94694   0.00000   0.00000   0.00000   0.00000   1.94694
    A4        1.90126   0.00000   0.00000   0.00000   0.00000   1.90126
    A5        1.89427   0.00000   0.00000   0.00000   0.00000   1.89427
    A6        1.87632   0.00000   0.00000   0.00000   0.00000   1.87632
    A7        1.93382   0.00000   0.00000   0.00000   0.00000   1.93382
    A8        1.91551   0.00000   0.00000   0.00000   0.00000   1.91551
    A9        1.90972   0.00000   0.00000   0.00000   0.00000   1.90972
   A10        1.89097   0.00000   0.00001   0.00000   0.00001   1.89097
   A11        1.92168   0.00000   0.00000   0.00000   0.00000   1.92167
   A12        1.89158   0.00000   0.00000   0.00000   0.00000   1.89158
   A13        1.95461   0.00000   0.00000   0.00000   0.00000   1.95461
   A14        1.92923   0.00000   0.00000   0.00000  -0.00001   1.92922
   A15        1.85479   0.00000   0.00000   0.00000   0.00000   1.85479
   A16        2.05981   0.00000   0.00000   0.00000   0.00000   2.05981
   A17        2.13370   0.00000   0.00000   0.00000   0.00000   2.13371
   A18        2.08891   0.00000   0.00000   0.00000   0.00000   2.08891
   A19        1.99179   0.00000   0.00000   0.00000   0.00000   1.99179
   A20        1.97134   0.00000  -0.00001   0.00000  -0.00001   1.97133
   A21        1.90244   0.00000   0.00000   0.00000   0.00000   1.90244
   A22        1.93029   0.00000   0.00000   0.00000   0.00000   1.93029
   A23        1.89488   0.00000   0.00000   0.00000   0.00000   1.89488
   A24        1.91047   0.00000   0.00000   0.00000   0.00000   1.91047
   A25        1.87644   0.00000   0.00000   0.00000   0.00000   1.87644
   A26        1.68846   0.00000  -0.00002   0.00000  -0.00002   1.68844
   A27        1.94804   0.00000   0.00000   0.00000   0.00000   1.94804
   A28        0.80634   0.00000   0.00005   0.00000   0.00005   0.80639
   A29        2.66413   0.00000   0.00003   0.00001   0.00004   2.66417
   A30        1.94610   0.00000   0.00001   0.00000   0.00001   1.94611
   A31        1.84955   0.00000   0.00000   0.00000   0.00000   1.84955
   A32        1.96409   0.00000   0.00000   0.00000   0.00000   1.96409
   A33        1.99823   0.00000   0.00000   0.00000   0.00001   1.99823
   A34        1.93661   0.00000   0.00000   0.00000   0.00000   1.93661
   A35        1.91907   0.00000   0.00001   0.00000   0.00000   1.91908
   A36        1.91195   0.00000   0.00000   0.00000   0.00000   1.91195
   A37        1.87439   0.00000  -0.00001   0.00000  -0.00001   1.87438
   A38        1.92958   0.00000   0.00000   0.00000   0.00000   1.92959
   A39        1.89142   0.00000   0.00000   0.00000   0.00000   1.89142
   A40        2.12525   0.00000  -0.00001   0.00000  -0.00001   2.12524
   A41        2.08227   0.00000   0.00000   0.00000   0.00000   2.08227
   A42        2.07520   0.00000   0.00001   0.00000   0.00001   2.07521
   A43        1.99291   0.00000   0.00000   0.00000   0.00000   1.99291
   A44        1.53314   0.00000  -0.00001   0.00000   0.00000   1.53314
   A45        2.16655   0.00000  -0.00013   0.00000  -0.00013   2.16642
   A46        2.58262   0.00000   0.00014   0.00000   0.00013   2.58276
   A47        0.52735   0.00000   0.00005   0.00000   0.00005   0.52740
   A48        0.60079   0.00000   0.00002   0.00000   0.00002   0.60081
    D1        0.97680   0.00000   0.00000   0.00000   0.00000   0.97680
    D2       -1.11080   0.00000   0.00000   0.00000   0.00000  -1.11081
    D3        3.09887   0.00000   0.00000   0.00000   0.00000   3.09887
    D4       -1.12002   0.00000   0.00000   0.00000   0.00000  -1.12001
    D5        3.07557   0.00000   0.00000   0.00000   0.00000   3.07557
    D6        1.00206   0.00000   0.00000   0.00000   0.00000   1.00206
    D7        3.08688   0.00000   0.00000   0.00000   0.00000   3.08688
    D8        0.99928   0.00000   0.00000   0.00000   0.00000   0.99928
    D9       -1.07423   0.00000   0.00000   0.00000   0.00000  -1.07423
   D10        2.55621   0.00000   0.00002   0.00000   0.00002   2.55623
   D11        0.49162   0.00000   0.00002   0.00000   0.00002   0.49164
   D12       -1.62471   0.00000   0.00002   0.00000   0.00002  -1.62470
   D13        2.59388   0.00000   0.00002   0.00000   0.00002   2.59390
   D14        0.44117   0.00000   0.00002   0.00000   0.00002   0.44120
   D15       -1.62342   0.00000   0.00002   0.00000   0.00002  -1.62339
   D16       -1.28665   0.00000  -0.00001   0.00000  -0.00001  -1.28666
   D17        1.81284   0.00000  -0.00001   0.00000  -0.00001   1.81282
   D18        2.88292   0.00000  -0.00001   0.00000  -0.00001   2.88291
   D19       -0.30078   0.00000  -0.00002   0.00000  -0.00002  -0.30079
   D20        0.79801   0.00000  -0.00001   0.00000  -0.00001   0.79800
   D21       -2.38569   0.00000  -0.00002   0.00000  -0.00002  -2.38570
   D22       -0.09057   0.00000  -0.00001   0.00000  -0.00001  -0.09057
   D23        3.09202   0.00000   0.00000   0.00000   0.00000   3.09201
   D24        0.08676   0.00000   0.00003   0.00000   0.00003   0.08679
   D25       -3.09762   0.00000   0.00002   0.00000   0.00002  -3.09760
   D26       -1.57660   0.00000   0.00000   0.00000  -0.00001  -1.57660
   D27        1.59845   0.00000   0.00000   0.00000   0.00000   1.59845
   D28        0.96931   0.00000  -0.00001   0.00000   0.00000   0.96931
   D29       -1.10175   0.00000   0.00000   0.00001   0.00000  -1.10175
   D30        3.10463   0.00000   0.00000   0.00001   0.00000   3.10463
   D31       -1.12706   0.00000  -0.00001   0.00000   0.00000  -1.12706
   D32        3.08506   0.00000   0.00000   0.00001   0.00000   3.08506
   D33        1.00825   0.00000   0.00000   0.00001   0.00000   1.00825
   D34        3.08091   0.00000   0.00000   0.00001   0.00000   3.08091
   D35        1.00985   0.00000   0.00000   0.00001   0.00001   1.00986
   D36       -1.06696   0.00000   0.00000   0.00001   0.00000  -1.06695
   D37        0.27659   0.00000   0.00000   0.00000   0.00000   0.27659
   D38       -1.79447   0.00000   0.00000   0.00000   0.00000  -1.79447
   D39        2.41190   0.00000   0.00000   0.00000   0.00000   2.41190
   D40       -2.93673   0.00000  -0.00016   0.00000  -0.00016  -2.93689
   D41        1.41651   0.00000  -0.00016   0.00000  -0.00017   1.41635
   D42        0.68302   0.00000  -0.00024   0.00000  -0.00023   0.68279
   D43        0.42009   0.00000  -0.00004   0.00001  -0.00003   0.42006
   D44        2.51793   0.00000  -0.00003   0.00001  -0.00003   2.51790
   D45       -1.70494   0.00000  -0.00004   0.00001  -0.00003  -1.70497
   D46        2.49571   0.00000  -0.00003   0.00001  -0.00002   2.49568
   D47       -1.68964   0.00000  -0.00003   0.00001  -0.00002  -1.68967
   D48        0.37068   0.00000  -0.00003   0.00001  -0.00002   0.37065
   D49        0.01691   0.00000  -0.00001   0.00000  -0.00002   0.01690
   D50        3.12522   0.00000  -0.00001   0.00000  -0.00001   3.12521
   D51       -1.54574   0.00000   0.00002   0.00000   0.00002  -1.54572
   D52        1.54363   0.00000  -0.00001   0.00000  -0.00001   1.54361
   D53        1.85061   0.00000   0.00002  -0.00001   0.00001   1.85062
   D54       -1.25783   0.00000   0.00002  -0.00001   0.00001  -1.25781
   D55       -0.25832   0.00000   0.00002  -0.00001   0.00001  -0.25831
   D56        2.91643   0.00000   0.00002   0.00000   0.00001   2.91644
   D57       -2.34322   0.00000   0.00002  -0.00001   0.00001  -2.34321
   D58        0.83152   0.00000   0.00002  -0.00001   0.00001   0.83154
   D59        3.10496   0.00000   0.00001   0.00000   0.00000   3.10496
   D60       -0.06896   0.00000   0.00001   0.00000   0.00001  -0.06896
   D61        1.10390   0.00000  -0.00011  -0.00001  -0.00012   1.10378
   D62        1.45716   0.00000  -0.00011   0.00000  -0.00012   1.45705
   D63       -1.97462   0.00000  -0.00008  -0.00001  -0.00009  -1.97471
   D64       -1.62136   0.00000  -0.00008  -0.00001  -0.00008  -1.62144
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000448     0.001800     YES
 RMS     Displacement     0.000047     0.001200     YES
 Predicted change in Energy=-5.004412D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5298         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0856         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0856         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0851         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.4686         -DE/DX =    0.0                 !
 ! R6    R(2,9)                  1.5221         -DE/DX =    0.0                 !
 ! R7    R(2,10)                 1.0892         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.0124         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.0103         -DE/DX =    0.0                 !
 ! R10   R(9,11)                 1.3113         -DE/DX =    0.0                 !
 ! R11   R(9,13)                 1.209          -DE/DX =    0.0                 !
 ! R12   R(11,12)                0.9582         -DE/DX =    0.0                 !
 ! R13   R(13,27)                2.2174         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0858         -DE/DX =    0.0                 !
 ! R15   R(14,28)                5.21           -DE/DX =    0.0                 !
 ! R16   R(15,17)                1.0853         -DE/DX =    0.0                 !
 ! R17   R(15,20)                1.5303         -DE/DX =    0.0                 !
 ! R18   R(15,21)                1.0852         -DE/DX =    0.0                 !
 ! R19   R(15,28)                5.4046         -DE/DX =    0.0                 !
 ! R20   R(16,18)                1.0105         -DE/DX =    0.0                 !
 ! R21   R(16,20)                1.4668         -DE/DX =    0.0                 !
 ! R22   R(16,23)                1.0113         -DE/DX =    0.0                 !
 ! R23   R(19,22)                1.2141         -DE/DX =    0.0                 !
 ! R24   R(19,27)                2.1076         -DE/DX =    0.0                 !
 ! R25   R(20,22)                1.5202         -DE/DX =    0.0                 !
 ! R26   R(20,25)                1.0892         -DE/DX =    0.0                 !
 ! R27   R(22,24)                1.3064         -DE/DX =    0.0                 !
 ! R28   R(24,26)                0.9587         -DE/DX =    0.0                 !
 ! R29   R(27,28)                2.2052         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              110.597          -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.6316         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.5515         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.9343         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.5338         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.5052         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              110.7998         -DE/DX =    0.0                 !
 ! A8    A(1,2,9)              109.7507         -DE/DX =    0.0                 !
 ! A9    A(1,2,10)             109.4192         -DE/DX =    0.0                 !
 ! A10   A(6,2,9)              108.3444         -DE/DX =    0.0                 !
 ! A11   A(6,2,10)             110.1039         -DE/DX =    0.0                 !
 ! A12   A(9,2,10)             108.3796         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              111.991          -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              110.5365         -DE/DX =    0.0                 !
 ! A15   A(7,6,8)              106.2717         -DE/DX =    0.0                 !
 ! A16   A(2,9,11)             118.0185         -DE/DX =    0.0                 !
 ! A17   A(2,9,13)             122.2522         -DE/DX =    0.0                 !
 ! A18   A(11,9,13)            119.6856         -DE/DX =    0.0                 !
 ! A19   A(9,11,12)            114.1211         -DE/DX =    0.0                 !
 ! A20   A(9,13,27)            112.9493         -DE/DX =    0.0                 !
 ! A21   A(14,15,17)           109.0017         -DE/DX =    0.0                 !
 ! A22   A(14,15,20)           110.5975         -DE/DX =    0.0                 !
 ! A23   A(14,15,21)           108.5684         -DE/DX =    0.0                 !
 ! A24   A(17,15,20)           109.4618         -DE/DX =    0.0                 !
 ! A25   A(17,15,21)           107.5121         -DE/DX =    0.0                 !
 ! A26   A(17,15,28)            96.7416         -DE/DX =    0.0                 !
 ! A27   A(20,15,21)           111.6147         -DE/DX =    0.0                 !
 ! A28   A(20,15,28)            46.1998         -DE/DX =    0.0                 !
 ! A29   A(21,15,28)           152.6433         -DE/DX =    0.0                 !
 ! A30   A(18,16,20)           111.5033         -DE/DX =    0.0                 !
 ! A31   A(18,16,23)           105.9713         -DE/DX =    0.0                 !
 ! A32   A(20,16,23)           112.5339         -DE/DX =    0.0                 !
 ! A33   A(22,19,27)           114.4899         -DE/DX =    0.0                 !
 ! A34   A(15,20,16)           110.9593         -DE/DX =    0.0                 !
 ! A35   A(15,20,22)           109.9549         -DE/DX =    0.0                 !
 ! A36   A(15,20,25)           109.5465         -DE/DX =    0.0                 !
 ! A37   A(16,20,22)           107.3947         -DE/DX =    0.0                 !
 ! A38   A(16,20,25)           110.557          -DE/DX =    0.0                 !
 ! A39   A(22,20,25)           108.3702         -DE/DX =    0.0                 !
 ! A40   A(19,22,20)           121.7676         -DE/DX =    0.0                 !
 ! A41   A(19,22,24)           119.3051         -DE/DX =    0.0                 !
 ! A42   A(20,22,24)           118.9003         -DE/DX =    0.0                 !
 ! A43   A(22,24,26)           114.1856         -DE/DX =    0.0                 !
 ! A44   A(13,27,19)            87.8423         -DE/DX =    0.0                 !
 ! A45   A(13,27,28)           124.1343         -DE/DX =    0.0                 !
 ! A46   A(19,27,28)           147.9733         -DE/DX =    0.0                 !
 ! A47   A(14,28,27)            30.2152         -DE/DX =    0.0                 !
 ! A48   A(15,28,27)            34.423          -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             55.9663         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,9)            -63.6443         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,10)           177.5524         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -64.1722         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,9)            176.2173         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,10)            57.4139         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)            176.8651         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,9)             57.2545         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,10)           -61.5489         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            146.4602         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)             28.1679         -DE/DX =    0.0                 !
 ! D12   D(9,2,6,7)            -93.0892         -DE/DX =    0.0                 !
 ! D13   D(9,2,6,8)            148.6185         -DE/DX =    0.0                 !
 ! D14   D(10,2,6,7)            25.2774         -DE/DX =    0.0                 !
 ! D15   D(10,2,6,8)           -93.0148         -DE/DX =    0.0                 !
 ! D16   D(1,2,9,11)           -73.7194         -DE/DX =    0.0                 !
 ! D17   D(1,2,9,13)           103.868          -DE/DX =    0.0                 !
 ! D18   D(6,2,9,11)           165.1793         -DE/DX =    0.0                 !
 ! D19   D(6,2,9,13)           -17.2333         -DE/DX =    0.0                 !
 ! D20   D(10,2,9,11)           45.7228         -DE/DX =    0.0                 !
 ! D21   D(10,2,9,13)         -136.6898         -DE/DX =    0.0                 !
 ! D22   D(2,9,11,12)           -5.189          -DE/DX =    0.0                 !
 ! D23   D(13,9,11,12)         177.1596         -DE/DX =    0.0                 !
 ! D24   D(2,9,13,27)            4.971          -DE/DX =    0.0                 !
 ! D25   D(11,9,13,27)        -177.4806         -DE/DX =    0.0                 !
 ! D26   D(9,13,27,19)         -90.3323         -DE/DX =    0.0                 !
 ! D27   D(9,13,27,28)          91.5845         -DE/DX =    0.0                 !
 ! D28   D(14,15,20,16)         55.5376         -DE/DX =    0.0                 !
 ! D29   D(14,15,20,22)        -63.1256         -DE/DX =    0.0                 !
 ! D30   D(14,15,20,25)        177.882          -DE/DX =    0.0                 !
 ! D31   D(17,15,20,16)        -64.5759         -DE/DX =    0.0                 !
 ! D32   D(17,15,20,22)        176.7609         -DE/DX =    0.0                 !
 ! D33   D(17,15,20,25)         57.7685         -DE/DX =    0.0                 !
 ! D34   D(21,15,20,16)        176.5233         -DE/DX =    0.0                 !
 ! D35   D(21,15,20,22)         57.8602         -DE/DX =    0.0                 !
 ! D36   D(21,15,20,25)        -61.1323         -DE/DX =    0.0                 !
 ! D37   D(28,15,20,16)         15.8474         -DE/DX =    0.0                 !
 ! D38   D(28,15,20,22)       -102.8158         -DE/DX =    0.0                 !
 ! D39   D(28,15,20,25)        138.1918         -DE/DX =    0.0                 !
 ! D40   D(17,15,28,27)       -168.2621         -DE/DX =    0.0                 !
 ! D41   D(20,15,28,27)         81.1603         -DE/DX =    0.0                 !
 ! D42   D(21,15,28,27)         39.134          -DE/DX =    0.0                 !
 ! D43   D(18,16,20,15)         24.0694         -DE/DX =    0.0                 !
 ! D44   D(18,16,20,22)        144.2665         -DE/DX =    0.0                 !
 ! D45   D(18,16,20,25)        -97.6859         -DE/DX =    0.0                 !
 ! D46   D(23,16,20,15)        142.9934         -DE/DX =    0.0                 !
 ! D47   D(23,16,20,22)        -96.8094         -DE/DX =    0.0                 !
 ! D48   D(23,16,20,25)         21.2382         -DE/DX =    0.0                 !
 ! D49   D(27,19,22,20)          0.969          -DE/DX =    0.0                 !
 ! D50   D(27,19,22,24)        179.0619         -DE/DX =    0.0                 !
 ! D51   D(22,19,27,13)        -88.5642         -DE/DX =    0.0                 !
 ! D52   D(22,19,27,28)         88.4432         -DE/DX =    0.0                 !
 ! D53   D(15,20,22,19)        106.0322         -DE/DX =    0.0                 !
 ! D54   D(15,20,22,24)        -72.0681         -DE/DX =    0.0                 !
 ! D55   D(16,20,22,19)        -14.8006         -DE/DX =    0.0                 !
 ! D56   D(16,20,22,24)        167.099          -DE/DX =    0.0                 !
 ! D57   D(25,20,22,19)       -134.2568         -DE/DX =    0.0                 !
 ! D58   D(25,20,22,24)         47.6429         -DE/DX =    0.0                 !
 ! D59   D(19,22,24,26)        177.9008         -DE/DX =    0.0                 !
 ! D60   D(20,22,24,26)         -3.9513         -DE/DX =    0.0                 !
 ! D61   D(13,27,28,14)         63.2491         -DE/DX =    0.0                 !
 ! D62   D(13,27,28,15)         83.4893         -DE/DX =    0.0                 !
 ! D63   D(19,27,28,14)       -113.1372         -DE/DX =    0.0                 !
 ! D64   D(19,27,28,15)        -92.8971         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   17       2.333 Angstoms.
 Leave Link  103 at Sat Jul 24 12:01:07 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.876911   -1.103305   -1.160292
      2          6           0       -2.825267    0.200688   -0.362102
      3          1           0       -1.885970   -1.377171   -1.508930
      4          1           0       -3.530609   -0.980153   -2.018197
      5          1           0       -3.270842   -1.920086   -0.564367
      6          7           0       -2.221361    1.276377   -1.159012
      7          1           0       -2.628083    2.178981   -0.947491
      8          1           0       -2.379027    1.118752   -2.144438
      9          6           0       -1.984783    0.003486    0.891466
     10          1           0       -3.833500    0.480012   -0.059164
     11          8           0       -2.500590   -0.692660    1.875702
     12          1           0       -3.412221   -0.952627    1.735787
     13          8           0       -0.856563    0.427816    0.985163
     14          1           0        1.648704   -0.327821    1.399869
     15          6           0        2.613952   -0.204428    0.918188
     16          7           0        1.749550    1.759053   -0.305130
     17          1           0        3.251651    0.400813    1.554553
     18          1           0        1.845407    2.137231    0.627028
     19          8           0        0.476612   -0.128666   -1.645394
     20          6           0        2.453682    0.479554   -0.441294
     21          1           0        3.079606   -1.179953    0.822448
     22          6           0        1.627944   -0.397138   -1.369033
     23          1           0        2.108559    2.467513   -0.931115
     24          8           0        2.163655   -1.487030   -1.850508
     25          1           0        3.433942    0.628546   -0.892084
     26          1           0        3.083932   -1.610811   -1.612074
     27         29           0       -0.242705    1.645250   -0.763521
     28         17           0       -0.487652    3.832866   -0.895611
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529761   0.000000
     3  H    1.085594   2.164978   0.000000
     4  H    1.085582   2.152798   1.766865   0.000000
     5  H    1.085100   2.176495   1.762052   1.750593   0.000000
     6  N    2.468326   1.468630   2.697452   2.746681   3.416488
     7  H    3.298575   2.072488   3.675889   3.455588   4.166807
     8  H    2.480719   2.053946   2.622328   2.397390   3.539279
     9  C    2.496114   1.522083   2.770898   3.438497   2.733776
    10  H    2.152775   1.089187   3.056767   2.462039   2.516404
    11  O    3.086666   2.431306   3.507427   4.038074   2.837922
    12  H    2.948989   2.464912   3.610799   3.755951   2.499335
    13  O    3.321010   2.396353   3.246252   4.260642   3.707079
    14  H    5.257089   4.837384   4.696399   6.239711   5.531317
    15  C    5.939498   5.602532   5.245524   6.854177   6.306525
    16  N    5.507135   4.833291   4.949954   6.190148   6.229576
    17  H    6.869645   6.375151   6.240297   7.789137   7.240119
    18  H    5.999656   5.152065   5.553063   6.754024   6.637564
    19  O    3.525813   3.557769   2.675665   4.113616   4.291995
    20  C    5.606926   5.286903   4.839406   6.358389   6.208349
    21  H    6.278314   6.178742   5.489186   7.197509   6.542114
    22  C    4.564642   4.604606   3.650703   5.231825   5.192780
    23  H    6.136625   5.459387   5.574202   6.698385   6.951510
    24  O    5.102053   5.472941   4.065490   5.719238   5.601380
    25  H    6.549664   6.296161   5.718816   7.236091   7.180324
    26  H    5.999443   6.305759   4.976460   6.656938   6.447984
    27  Cu   3.827665   2.986223   3.520083   4.390588   4.681977
    28  Cl   5.490391   4.352217   5.429175   5.803872   6.399401
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.012352   0.000000
     8  H    1.010331   1.618269   0.000000
     9  C    2.425011   2.920339   3.258214   0.000000
    10  H    2.107808   2.264652   2.621421   2.132728   0.000000
    11  O    3.628300   4.029019   4.411067   1.311257   2.625932
    12  H    3.842716   4.197836   4.518213   1.914317   2.334905
    13  O    2.679592   3.152779   3.548195   1.209015   3.155234
    14  H    4.909045   5.484985   5.556735   3.683812   5.730265
    15  C    5.466973   6.053125   6.005024   4.603511   6.556929
    16  N    4.090260   4.444394   4.564886   4.296406   5.732966
    17  H    6.171216   6.632750   6.775138   5.293184   7.267030
    18  H    4.524335   4.742675   5.154043   4.392397   5.955436
    19  O    3.080547   3.930831   3.155910   3.537173   4.632891
    20  C    4.796464   5.382250   5.163753   4.658633   6.298784
    21  H    6.169278   6.855132   6.624434   5.201281   7.164061
    22  C    4.202608   4.992780   4.353733   4.280439   5.684411
    23  H    4.496548   4.745450   4.840427   5.113578   6.326019
    24  O    5.229049   6.100478   5.245231   5.191300   6.560796
    25  H    5.698542   6.257400   5.966514   5.738844   7.316524
    26  H    6.057001   6.887040   6.130077   5.879247   7.391478
    27  Cu   2.051234   2.451274   2.597692   2.910191   3.840275
    28  Cl   3.100123   2.705452   3.535998   4.483213   4.809986
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958243   0.000000
    13  O    2.179759   3.000075   0.000000
    14  H    4.192394   5.110400   2.649402   0.000000
    15  C    5.226255   6.127237   3.528271   1.085793   0.000000
    16  N    5.369414   6.177575   3.198261   2.696708   2.469606
    17  H    5.864051   6.802341   4.147573   1.767562   1.085328
    18  H    5.334337   6.198324   3.217297   2.590841   2.481693
    19  O    4.645421   5.218651   3.001143   3.269112   3.338550
    20  C    5.593510   6.418694   3.604882   2.165577   1.530264
    21  H    5.699595   6.559701   4.254976   1.762675   1.085195
    22  C    5.259318   5.945733   3.520733   2.769847   2.498145
    23  H    6.253732   7.020593   4.077307   3.668630   3.288558
    24  O    6.022528   6.651127   4.563922   3.489110   3.084398
    25  H    6.680186   7.501717   4.687513   3.058555   2.154835
    26  H    6.647892   7.337669   5.140929   3.574597   2.932750
    27  Cu   4.186808   4.800140   2.217400   3.485784   3.796043
    28  Cl   5.675603   6.195022   3.907399   5.210044   5.404587
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.749463   0.000000
    18  H    1.010508   2.419291   0.000000
    19  O    2.642000   4.268589   3.488809   0.000000
    20  C    1.466786   2.150897   2.063783   2.393448   0.000000
    21  H    3.417344   1.750542   3.544735   3.737784   2.177794
    22  C    2.407455   3.438096   3.233354   1.214092   1.520241
    23  H    1.011266   3.428768   1.614356   3.148585   2.076299
    24  O    3.618941   4.042540   4.401674   2.175624   2.436689
    25  H    2.111809   2.463965   2.665947   3.144304   1.089183
    26  H    3.852878   3.755302   4.538210   2.999331   2.477412
    27  Cu   2.047475   4.374084   2.556537   2.107580   2.955195
    28  Cl   3.107160   5.636016   3.261407   4.145566   4.483587
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.742756   0.000000
    23  H    4.161962   2.937514   0.000000
    24  O    2.842175   1.306396   4.060386   0.000000
    25  H    2.517110   2.130994   2.267149   2.647238   0.000000
    26  H    2.472359   1.911014   4.248269   0.958688   2.378154
    27  Cu   4.640562   2.835017   2.496526   4.096741   3.816798
    28  Cl   6.387911   4.753190   2.933558   6.020179   5.064245
                   26         27         28
    26  H    0.000000
    27  Cu   4.731648   0.000000
    28  Cl   6.550050   2.205246   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.42D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.505098    1.740715    1.344941
      2          6           0       -2.577232    0.585936    0.344216
      3          1           0       -1.473017    1.963337    1.597455
      4          1           0       -3.039346    1.472079    2.250978
      5          1           0       -2.965150    2.640318    0.949331
      6          7           0       -1.885401   -0.599979    0.865611
      7          1           0       -2.328049   -1.459574    0.565584
      8          1           0       -1.907530   -0.607733    1.875670
      9          6           0       -1.910029    0.994363   -0.961449
     10          1           0       -3.620388    0.350261    0.137793
     11          8           0       -2.544418    1.837495   -1.739956
     12          1           0       -3.425739    2.062056   -1.438168
     13          8           0       -0.809946    0.602208   -1.274099
     14          1           0        1.626328    1.440104   -1.892023
     15          6           0        2.645830    1.248789   -1.571149
     16          7           0        1.928819   -0.897162   -0.581329
     17          1           0        3.184836    0.762432   -2.377912
     18          1           0        1.894091   -1.116306   -1.567177
     19          8           0        0.870755    0.732519    1.208868
     20          6           0        2.660768    0.349474   -0.333119
     21          1           0        3.132258    2.199887   -1.380237
     22          6           0        1.977895    1.053941    0.828148
     23          1           0        2.359648   -1.695191   -0.133896
     24          8           0        2.586892    2.055243    1.405371
     25          1           0        3.690684    0.138123   -0.048646
     26          1           0        3.468361    2.225460    1.069037
     27         29           0        0.017596   -0.879598    0.152887
     28         17           0       -0.234721   -3.061526   -0.043676
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5629078      0.4539898      0.3334804
 Leave Link  202 at Sat Jul 24 12:01:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.53347-102.84570 -39.93483 -35.00232 -34.98934
 Alpha  occ. eigenvalues --  -34.96395 -19.92899 -19.91685 -19.88272 -19.86717
 Alpha  occ. eigenvalues --  -15.01004 -15.00560 -10.92236 -10.90989 -10.82152
 Alpha  occ. eigenvalues --  -10.81489 -10.74792 -10.74388  -9.92407  -7.57544
 Alpha  occ. eigenvalues --   -7.57119  -7.57113  -4.91659  -3.37294  -3.34782
 Alpha  occ. eigenvalues --   -3.29639  -1.44491  -1.43108  -1.35383  -1.33977
 Alpha  occ. eigenvalues --   -1.22058  -1.21506  -1.04227  -1.03638  -0.96843
 Alpha  occ. eigenvalues --   -0.93313  -0.92443  -0.89733  -0.88450  -0.79052
 Alpha  occ. eigenvalues --   -0.78164  -0.77278  -0.76776  -0.75584  -0.73902
 Alpha  occ. eigenvalues --   -0.73289  -0.73002  -0.71757  -0.70946  -0.69862
 Alpha  occ. eigenvalues --   -0.67624  -0.65823  -0.65566  -0.65291  -0.64514
 Alpha  occ. eigenvalues --   -0.63763  -0.62623  -0.61695  -0.61323  -0.60745
 Alpha  occ. eigenvalues --   -0.59935  -0.59503  -0.57241  -0.55874  -0.55813
 Alpha  occ. eigenvalues --   -0.54667  -0.53509  -0.52211  -0.45205  -0.43912
 Alpha  occ. eigenvalues --   -0.43745
 Alpha virt. eigenvalues --   -0.12764  -0.11977  -0.11486  -0.10687  -0.09537
 Alpha virt. eigenvalues --   -0.08779  -0.07751  -0.07630  -0.06276  -0.05109
 Alpha virt. eigenvalues --   -0.04950  -0.04212  -0.03960  -0.03909  -0.03370
 Alpha virt. eigenvalues --   -0.02939  -0.02156  -0.01348  -0.00791  -0.00649
 Alpha virt. eigenvalues --   -0.00262   0.00082   0.00350   0.00770   0.01144
 Alpha virt. eigenvalues --    0.01503   0.01894   0.02792   0.03312   0.03496
 Alpha virt. eigenvalues --    0.03767   0.04213   0.04728   0.05112   0.05612
 Alpha virt. eigenvalues --    0.05806   0.06092   0.06558   0.06978   0.07135
 Alpha virt. eigenvalues --    0.07438   0.07534   0.07920   0.08273   0.08868
 Alpha virt. eigenvalues --    0.09263   0.10175   0.10577   0.10813   0.11032
 Alpha virt. eigenvalues --    0.11460   0.11860   0.12306   0.12690   0.12864
 Alpha virt. eigenvalues --    0.12945   0.13408   0.13952   0.14245   0.14621
 Alpha virt. eigenvalues --    0.15022   0.15395   0.16064   0.16712   0.18164
 Alpha virt. eigenvalues --    0.18454   0.18979   0.19814   0.19902   0.20115
 Alpha virt. eigenvalues --    0.20646   0.21276   0.21597   0.22219   0.23883
 Alpha virt. eigenvalues --    0.24128   0.24492   0.25278   0.25478   0.26706
 Alpha virt. eigenvalues --    0.27383   0.27927   0.28391   0.28644   0.29554
 Alpha virt. eigenvalues --    0.29815   0.30970   0.31664   0.31999   0.32962
 Alpha virt. eigenvalues --    0.34237   0.34554   0.35016   0.35588   0.36491
 Alpha virt. eigenvalues --    0.37421   0.38701   0.39713   0.40814   0.43319
 Alpha virt. eigenvalues --    0.44583   0.44823   0.46011   0.47475   0.48692
 Alpha virt. eigenvalues --    0.52421   0.54508   0.59053   0.61239   0.61509
 Alpha virt. eigenvalues --    0.62377   0.63577   0.67114   0.67294   0.68356
 Alpha virt. eigenvalues --    0.68685   0.70410   0.70626   0.71794   0.72384
 Alpha virt. eigenvalues --    0.73677   0.73925   0.75952   0.76377   0.77991
 Alpha virt. eigenvalues --    0.79416   0.81524   0.85245   0.86971   0.88080
 Alpha virt. eigenvalues --    0.91318   0.91501   0.92675   0.92808   0.93469
 Alpha virt. eigenvalues --    0.94020   0.95376   0.96010   0.96929   0.97240
 Alpha virt. eigenvalues --    0.97984   0.98698   0.99324   1.01307   1.01500
 Alpha virt. eigenvalues --    1.03095   1.04485   1.06448   1.07176   1.08185
 Alpha virt. eigenvalues --    1.08757   1.10163   1.11568   1.13195   1.14819
 Alpha virt. eigenvalues --    1.15703   1.15985   1.17788   1.19234   1.20048
 Alpha virt. eigenvalues --    1.21748   1.25694   1.26135   1.27426   1.29130
 Alpha virt. eigenvalues --    1.29629   1.32131   1.33511   1.34530   1.37454
 Alpha virt. eigenvalues --    1.39226   1.39512   1.39555   1.41092   1.42152
 Alpha virt. eigenvalues --    1.45413   1.47486   1.48710   1.50513   1.51514
 Alpha virt. eigenvalues --    1.53655   1.56216   1.56707   1.57526   1.59928
 Alpha virt. eigenvalues --    1.61231   1.66792   1.69112   1.69852   1.70707
 Alpha virt. eigenvalues --    1.72288   1.75296   1.76288   1.78594   1.78908
 Alpha virt. eigenvalues --    1.79587   1.82841   1.85438   1.85996   1.86126
 Alpha virt. eigenvalues --    1.87725   1.90982   1.92607   1.92670   1.93685
 Alpha virt. eigenvalues --    1.95806   1.96541   2.00137   2.00818   2.01877
 Alpha virt. eigenvalues --    2.03073   2.03851   2.06137   2.07861   2.08660
 Alpha virt. eigenvalues --    2.11372   2.11910   2.12566   2.13317   2.15638
 Alpha virt. eigenvalues --    2.18162   2.21424   2.23570   2.25651   2.26774
 Alpha virt. eigenvalues --    2.27701   2.28842   2.31783   2.33178   2.33339
 Alpha virt. eigenvalues --    2.34134   2.35426   2.35545   2.36356   2.37789
 Alpha virt. eigenvalues --    2.39080   2.40112   2.40721   2.42095   2.42996
 Alpha virt. eigenvalues --    2.44398   2.46898   2.48590   2.51141   2.52247
 Alpha virt. eigenvalues --    2.54758   2.56710   2.57673   2.58939   2.59262
 Alpha virt. eigenvalues --    2.60469   2.63714   2.64524   2.66235   2.66313
 Alpha virt. eigenvalues --    2.68254   2.70290   2.71843   2.72303   2.73875
 Alpha virt. eigenvalues --    2.74338   2.74883   2.76157   2.77994   2.78794
 Alpha virt. eigenvalues --    2.82869   2.85141   2.87803   2.88360   2.88682
 Alpha virt. eigenvalues --    2.89444   2.92911   2.93691   2.98009   2.99900
 Alpha virt. eigenvalues --    3.05399   3.06667   3.10614   3.11539   3.23018
 Alpha virt. eigenvalues --    3.23825   3.27475   3.28078   3.36228   3.37277
 Alpha virt. eigenvalues --    3.38159   3.38473   3.47107   3.47475   3.50359
 Alpha virt. eigenvalues --    3.50874   3.53053   3.55457   3.58920   3.61630
 Alpha virt. eigenvalues --    3.90726   4.02260   4.07563   4.37123   4.39326
 Alpha virt. eigenvalues --    4.46853   4.48626   4.51914   4.55933   4.57701
 Alpha virt. eigenvalues --    4.58758   4.67645   4.77451   4.78573   4.82844
 Alpha virt. eigenvalues --    4.88797  40.66937
  Beta  occ. eigenvalues -- -325.53307-102.84475 -39.90677 -34.96412 -34.96061
  Beta  occ. eigenvalues --  -34.95564 -19.92897 -19.91685 -19.88176 -19.86701
  Beta  occ. eigenvalues --  -15.00791 -15.00352 -10.92234 -10.90985 -10.82155
  Beta  occ. eigenvalues --  -10.81492 -10.74792 -10.74388  -9.92316  -7.57211
  Beta  occ. eigenvalues --   -7.57066  -7.57061  -4.85303  -3.27437  -3.26583
  Beta  occ. eigenvalues --   -3.26175  -1.44434  -1.43097  -1.35249  -1.33951
  Beta  occ. eigenvalues --   -1.21701  -1.21167  -1.04123  -1.03540  -0.96051
  Beta  occ. eigenvalues --   -0.93279  -0.92425  -0.89615  -0.88411  -0.78610
  Beta  occ. eigenvalues --   -0.77633  -0.77118  -0.76565  -0.74907  -0.73713
  Beta  occ. eigenvalues --   -0.72812  -0.71424  -0.70944  -0.69806  -0.66129
  Beta  occ. eigenvalues --   -0.65143  -0.64001  -0.63324  -0.63135  -0.62785
  Beta  occ. eigenvalues --   -0.62019  -0.61572  -0.61231  -0.60336  -0.59977
  Beta  occ. eigenvalues --   -0.59209  -0.57448  -0.56140  -0.55552  -0.54591
  Beta  occ. eigenvalues --   -0.54201  -0.51990  -0.47735  -0.43634  -0.43447
  Beta virt. eigenvalues --   -0.15992  -0.12741  -0.11928  -0.11403  -0.10667
  Beta virt. eigenvalues --   -0.09457  -0.08765  -0.07732  -0.07619  -0.06238
  Beta virt. eigenvalues --   -0.05088  -0.04939  -0.04203  -0.03946  -0.03886
  Beta virt. eigenvalues --   -0.03364  -0.02930  -0.02091  -0.01331  -0.00776
  Beta virt. eigenvalues --   -0.00634  -0.00207   0.00154   0.00427   0.00788
  Beta virt. eigenvalues --    0.01149   0.01509   0.01929   0.02803   0.03325
  Beta virt. eigenvalues --    0.03556   0.03864   0.04227   0.04745   0.05211
  Beta virt. eigenvalues --    0.05633   0.05909   0.06139   0.06583   0.06999
  Beta virt. eigenvalues --    0.07147   0.07461   0.07544   0.07943   0.08308
  Beta virt. eigenvalues --    0.08883   0.09305   0.10211   0.10661   0.10866
  Beta virt. eigenvalues --    0.11098   0.11501   0.11895   0.12333   0.12722
  Beta virt. eigenvalues --    0.12901   0.12989   0.13459   0.13998   0.14447
  Beta virt. eigenvalues --    0.14724   0.15075   0.15504   0.16121   0.16761
  Beta virt. eigenvalues --    0.18189   0.18566   0.19014   0.19844   0.19929
  Beta virt. eigenvalues --    0.20150   0.20667   0.21297   0.21676   0.22299
  Beta virt. eigenvalues --    0.23936   0.24217   0.24586   0.25308   0.25491
  Beta virt. eigenvalues --    0.26745   0.27405   0.28020   0.28527   0.28706
  Beta virt. eigenvalues --    0.29605   0.29873   0.31056   0.31737   0.32025
  Beta virt. eigenvalues --    0.33023   0.34304   0.34604   0.35108   0.35646
  Beta virt. eigenvalues --    0.36538   0.37493   0.38761   0.39850   0.40894
  Beta virt. eigenvalues --    0.43402   0.44753   0.44939   0.46190   0.47612
  Beta virt. eigenvalues --    0.48846   0.52868   0.54628   0.59471   0.61323
  Beta virt. eigenvalues --    0.61538   0.62421   0.63828   0.67194   0.67356
  Beta virt. eigenvalues --    0.68428   0.68815   0.70475   0.70764   0.71846
  Beta virt. eigenvalues --    0.72459   0.73711   0.74039   0.76074   0.76504
  Beta virt. eigenvalues --    0.78076   0.79798   0.81591   0.85381   0.87018
  Beta virt. eigenvalues --    0.88301   0.91382   0.91626   0.92779   0.92957
  Beta virt. eigenvalues --    0.93631   0.94135   0.95521   0.96126   0.97308
  Beta virt. eigenvalues --    0.97425   0.98056   0.98883   0.99485   1.01412
  Beta virt. eigenvalues --    1.01584   1.03264   1.04827   1.06625   1.07334
  Beta virt. eigenvalues --    1.08285   1.08914   1.10241   1.11688   1.13336
  Beta virt. eigenvalues --    1.14962   1.15759   1.16076   1.17807   1.19424
  Beta virt. eigenvalues --    1.20178   1.21794   1.25726   1.26202   1.27494
  Beta virt. eigenvalues --    1.29205   1.29778   1.32217   1.33601   1.34591
  Beta virt. eigenvalues --    1.37649   1.39334   1.39571   1.39593   1.41114
  Beta virt. eigenvalues --    1.42201   1.45491   1.47537   1.48735   1.50609
  Beta virt. eigenvalues --    1.51608   1.53733   1.56335   1.56817   1.57609
  Beta virt. eigenvalues --    1.60586   1.61359   1.67020   1.69184   1.69972
  Beta virt. eigenvalues --    1.70773   1.72332   1.75381   1.76396   1.78630
  Beta virt. eigenvalues --    1.79158   1.79653   1.82921   1.85495   1.86021
  Beta virt. eigenvalues --    1.86176   1.87787   1.91122   1.92705   1.92752
  Beta virt. eigenvalues --    1.93853   1.96152   1.96674   2.00223   2.01061
  Beta virt. eigenvalues --    2.01924   2.03186   2.03962   2.06323   2.07991
  Beta virt. eigenvalues --    2.09286   2.11450   2.11990   2.12613   2.13361
  Beta virt. eigenvalues --    2.15833   2.18945   2.21647   2.23659   2.25853
  Beta virt. eigenvalues --    2.26949   2.28021   2.29297   2.31912   2.33414
  Beta virt. eigenvalues --    2.33677   2.34490   2.35610   2.35663   2.36415
  Beta virt. eigenvalues --    2.37961   2.39322   2.40349   2.40921   2.42256
  Beta virt. eigenvalues --    2.43399   2.44762   2.47394   2.49394   2.51956
  Beta virt. eigenvalues --    2.52630   2.54972   2.56847   2.58333   2.59274
  Beta virt. eigenvalues --    2.59884   2.60945   2.63905   2.64796   2.66340
  Beta virt. eigenvalues --    2.66644   2.68619   2.70407   2.71973   2.72946
  Beta virt. eigenvalues --    2.74127   2.75015   2.76155   2.76344   2.78149
  Beta virt. eigenvalues --    2.79974   2.83656   2.86678   2.87940   2.88567
  Beta virt. eigenvalues --    2.88887   2.89519   2.93066   2.93801   2.98156
  Beta virt. eigenvalues --    3.00164   3.05583   3.06710   3.10653   3.11586
  Beta virt. eigenvalues --    3.23093   3.23856   3.27481   3.28082   3.36301
  Beta virt. eigenvalues --    3.37317   3.38329   3.38590   3.47113   3.47480
  Beta virt. eigenvalues --    3.50371   3.50887   3.53080   3.55481   3.58999
  Beta virt. eigenvalues --    3.61711   3.91323   4.03867   4.09212   4.37219
  Beta virt. eigenvalues --    4.39371   4.46982   4.48700   4.52054   4.55981
  Beta virt. eigenvalues --    4.57731   4.58808   4.67746   4.77527   4.78590
  Beta virt. eigenvalues --    4.82932   4.88875  40.68817
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.996519  -1.099476   0.346407   0.445801   0.429547   0.345439
     2  C   -1.099476   8.290699   0.017579  -0.094835  -0.043804  -0.580346
     3  H    0.346407   0.017579   0.543892  -0.046352  -0.041873  -0.026713
     4  H    0.445801  -0.094835  -0.046352   0.517754  -0.013875   0.005571
     5  H    0.429547  -0.043804  -0.041873  -0.013875   0.533656   0.011764
     6  N    0.345439  -0.580346  -0.026713   0.005571   0.011764   7.297507
     7  H   -0.008890  -0.032208   0.000165   0.000789  -0.001148   0.325791
     8  H    0.025734  -0.092184  -0.005247   0.000990   0.002550   0.350673
     9  C    0.275810  -1.048809  -0.024192   0.015112  -0.027833   0.143900
    10  H   -0.165414   0.711303   0.026570  -0.021647  -0.013020  -0.160133
    11  O    0.017469  -0.045859  -0.003882   0.001356   0.012032   0.010538
    12  H   -0.019390   0.037713  -0.001622   0.003779  -0.000285   0.003442
    13  O   -0.047991  -0.105809   0.001864  -0.000137  -0.000284   0.010140
    14  H   -0.006122  -0.008559   0.001414   0.000263  -0.000659  -0.005246
    15  C   -0.031805   0.094922  -0.006204  -0.000313   0.000743  -0.014924
    16  N   -0.004234   0.017453  -0.004302  -0.000116   0.000616   0.017532
    17  H   -0.000260   0.002683   0.000152  -0.000001  -0.000013  -0.000491
    18  H   -0.001150   0.005978  -0.000010  -0.000003   0.000121   0.001238
    19  O    0.036402  -0.081322  -0.002556   0.002020   0.000708   0.025387
    20  C    0.081773  -0.188561  -0.009896   0.003405  -0.000631   0.039545
    21  H    0.000790  -0.000233  -0.000965  -0.000003   0.000098   0.000885
    22  C   -0.026878   0.088361  -0.023855   0.000567   0.004545   0.001034
    23  H    0.000754  -0.003668   0.000638  -0.000132   0.000006  -0.001816
    24  O   -0.002058   0.004591  -0.004355   0.000104  -0.000172  -0.000506
    25  H    0.001637  -0.002936  -0.000620   0.000200  -0.000002   0.000896
    26  H    0.001026  -0.001639   0.000630  -0.000006   0.000067  -0.000190
    27  Cu  -0.150114   0.265991   0.065901  -0.004814  -0.006618  -0.223584
    28  Cl  -0.007809   0.001989   0.003789  -0.001592   0.000000  -0.030276
               7          8          9         10         11         12
     1  C   -0.008890   0.025734   0.275810  -0.165414   0.017469  -0.019390
     2  C   -0.032208  -0.092184  -1.048809   0.711303  -0.045859   0.037713
     3  H    0.000165  -0.005247  -0.024192   0.026570  -0.003882  -0.001622
     4  H    0.000789   0.000990   0.015112  -0.021647   0.001356   0.003779
     5  H   -0.001148   0.002550  -0.027833  -0.013020   0.012032  -0.000285
     6  N    0.325791   0.350673   0.143900  -0.160133   0.010538   0.003442
     7  H    0.318270  -0.022975   0.028742  -0.005524  -0.001584   0.002125
     8  H   -0.022975   0.361557   0.015281  -0.000613   0.000332  -0.000731
     9  C    0.028742   0.015281   5.881230  -0.191722   0.241286  -0.018767
    10  H   -0.005524  -0.000613  -0.191722   0.605893   0.003200  -0.015010
    11  O   -0.001584   0.000332   0.241286   0.003200   8.035083   0.201475
    12  H    0.002125  -0.000731  -0.018767  -0.015010   0.201475   0.394186
    13  O    0.000247   0.003740   0.482644   0.000626  -0.074153   0.011495
    14  H    0.000822  -0.000244  -0.016246  -0.000841  -0.005022   0.001142
    15  C   -0.001439   0.000212  -0.039974   0.003162  -0.000755   0.000346
    16  N   -0.003965   0.001823   0.000883   0.000847   0.000231  -0.000197
    17  H   -0.000213   0.000053  -0.000539   0.000231   0.000098  -0.000056
    18  H    0.001094  -0.000804   0.009477  -0.000324  -0.000235   0.000195
    19  O    0.002995  -0.003911   0.031953  -0.005662   0.001231   0.000876
    20  C    0.002182  -0.001188   0.076817  -0.005365   0.000226  -0.001418
    21  H    0.000002   0.000073   0.003795  -0.000028  -0.000098   0.000031
    22  C   -0.004537   0.012861  -0.085396  -0.000639   0.008735   0.000774
    23  H   -0.000808   0.000722   0.000367  -0.000007   0.000193  -0.000025
    24  O    0.000168  -0.000157   0.004942   0.000115  -0.000251   0.000044
    25  H    0.000323  -0.000449  -0.002444  -0.000097   0.000011  -0.000040
    26  H   -0.000072   0.000178   0.001128  -0.000031   0.000082   0.000029
    27  Cu  -0.033897  -0.004484  -0.338566   0.050976  -0.026970  -0.010374
    28  Cl   0.021566  -0.010004   0.023986   0.000710  -0.001836   0.000043
              13         14         15         16         17         18
     1  C   -0.047991  -0.006122  -0.031805  -0.004234  -0.000260  -0.001150
     2  C   -0.105809  -0.008559   0.094922   0.017453   0.002683   0.005978
     3  H    0.001864   0.001414  -0.006204  -0.004302   0.000152  -0.000010
     4  H   -0.000137   0.000263  -0.000313  -0.000116  -0.000001  -0.000003
     5  H   -0.000284  -0.000659   0.000743   0.000616  -0.000013   0.000121
     6  N    0.010140  -0.005246  -0.014924   0.017532  -0.000491   0.001238
     7  H    0.000247   0.000822  -0.001439  -0.003965  -0.000213   0.001094
     8  H    0.003740  -0.000244   0.000212   0.001823   0.000053  -0.000804
     9  C    0.482644  -0.016246  -0.039974   0.000883  -0.000539   0.009477
    10  H    0.000626  -0.000841   0.003162   0.000847   0.000231  -0.000324
    11  O   -0.074153  -0.005022  -0.000755   0.000231   0.000098  -0.000235
    12  H    0.011495   0.001142   0.000346  -0.000197  -0.000056   0.000195
    13  O    8.040420  -0.003572   0.021106   0.010077   0.002072  -0.002088
    14  H   -0.003572   0.537033   0.330435  -0.038932  -0.045494  -0.005287
    15  C    0.021106   0.330435   5.966014   0.302783   0.458428   0.017827
    16  N    0.010077  -0.038932   0.302783   7.235842   0.011263   0.352736
    17  H    0.002072  -0.045494   0.458428   0.011263   0.512713   0.000520
    18  H   -0.002088  -0.005287   0.017827   0.352736   0.000520   0.342506
    19  O   -0.031070   0.000301  -0.057217  -0.018114  -0.000369   0.006940
    20  C   -0.042281   0.041566  -0.989183  -0.500520  -0.114348  -0.084892
    21  H    0.000901  -0.043011   0.430933   0.015085  -0.014418   0.002399
    22  C   -0.003064  -0.033566   0.277975   0.182226   0.021908   0.014570
    23  H    0.001901   0.000616  -0.004373   0.330615   0.000559  -0.018534
    24  O    0.001709  -0.004792   0.022227   0.012208   0.001834  -0.000054
    25  H   -0.003952   0.027407  -0.161969  -0.145201  -0.023810   0.001314
    26  H    0.000411  -0.002708  -0.012887   0.003940   0.004399  -0.000503
    27  Cu   0.099568   0.070436  -0.163298  -0.109502  -0.005263  -0.024932
    28  Cl  -0.024459   0.004083  -0.018357  -0.015067  -0.000590  -0.017555
              19         20         21         22         23         24
     1  C    0.036402   0.081773   0.000790  -0.026878   0.000754  -0.002058
     2  C   -0.081322  -0.188561  -0.000233   0.088361  -0.003668   0.004591
     3  H   -0.002556  -0.009896  -0.000965  -0.023855   0.000638  -0.004355
     4  H    0.002020   0.003405  -0.000003   0.000567  -0.000132   0.000104
     5  H    0.000708  -0.000631   0.000098   0.004545   0.000006  -0.000172
     6  N    0.025387   0.039545   0.000885   0.001034  -0.001816  -0.000506
     7  H    0.002995   0.002182   0.000002  -0.004537  -0.000808   0.000168
     8  H   -0.003911  -0.001188   0.000073   0.012861   0.000722  -0.000157
     9  C    0.031953   0.076817   0.003795  -0.085396   0.000367   0.004942
    10  H   -0.005662  -0.005365  -0.000028  -0.000639  -0.000007   0.000115
    11  O    0.001231   0.000226  -0.000098   0.008735   0.000193  -0.000251
    12  H    0.000876  -0.001418   0.000031   0.000774  -0.000025   0.000044
    13  O   -0.031070  -0.042281   0.000901  -0.003064   0.001901   0.001709
    14  H    0.000301   0.041566  -0.043011  -0.033566   0.000616  -0.004792
    15  C   -0.057217  -0.989183   0.430933   0.277975  -0.004373   0.022227
    16  N   -0.018114  -0.500520   0.015085   0.182226   0.330615   0.012208
    17  H   -0.000369  -0.114348  -0.014418   0.021908   0.000559   0.001834
    18  H    0.006940  -0.084892   0.002399   0.014570  -0.018534  -0.000054
    19  O    7.961731  -0.058381   0.001390   0.378861  -0.003219  -0.067710
    20  C   -0.058381   8.089223  -0.036318  -1.136096  -0.046070  -0.060503
    21  H    0.001390  -0.036318   0.538609  -0.036968  -0.001415   0.012201
    22  C    0.378861  -1.136096  -0.036968   6.044540   0.023635   0.280093
    23  H   -0.003219  -0.046070  -0.001415   0.023635   0.312212  -0.000050
    24  O   -0.067710  -0.060503   0.012201   0.280093  -0.000050   8.001549
    25  H    0.001647   0.685246  -0.013197  -0.174808  -0.004158  -0.001834
    26  H    0.008474   0.037720  -0.000237  -0.032804   0.001250   0.210759
    27  Cu   0.208772   0.271663  -0.011178  -0.379611  -0.006996  -0.040871
    28  Cl  -0.005734   0.049353  -0.000145  -0.039709   0.006842  -0.001223
              25         26         27         28
     1  C    0.001637   0.001026  -0.150114  -0.007809
     2  C   -0.002936  -0.001639   0.265991   0.001989
     3  H   -0.000620   0.000630   0.065901   0.003789
     4  H    0.000200  -0.000006  -0.004814  -0.001592
     5  H   -0.000002   0.000067  -0.006618   0.000000
     6  N    0.000896  -0.000190  -0.223584  -0.030276
     7  H    0.000323  -0.000072  -0.033897   0.021566
     8  H   -0.000449   0.000178  -0.004484  -0.010004
     9  C   -0.002444   0.001128  -0.338566   0.023986
    10  H   -0.000097  -0.000031   0.050976   0.000710
    11  O    0.000011   0.000082  -0.026970  -0.001836
    12  H   -0.000040   0.000029  -0.010374   0.000043
    13  O   -0.003952   0.000411   0.099568  -0.024459
    14  H    0.027407  -0.002708   0.070436   0.004083
    15  C   -0.161969  -0.012887  -0.163298  -0.018357
    16  N   -0.145201   0.003940  -0.109502  -0.015067
    17  H   -0.023810   0.004399  -0.005263  -0.000590
    18  H    0.001314  -0.000503  -0.024932  -0.017555
    19  O    0.001647   0.008474   0.208772  -0.005734
    20  C    0.685246   0.037720   0.271663   0.049353
    21  H   -0.013197  -0.000237  -0.011178  -0.000145
    22  C   -0.174808  -0.032804  -0.379611  -0.039709
    23  H   -0.004158   0.001250  -0.006996   0.006842
    24  O   -0.001834   0.210759  -0.040871  -0.001223
    25  H    0.594746  -0.014076   0.042138   0.001896
    26  H   -0.014076   0.385540  -0.007586  -0.000337
    27  Cu   0.042138  -0.007586  29.478763   0.104807
    28  Cl   0.001896  -0.000337   0.104807  17.210264
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.021175  -0.035206  -0.003198   0.001484   0.001768   0.000534
     2  C   -0.035206   0.046072   0.003073  -0.002603  -0.001821  -0.000061
     3  H   -0.003198   0.003073   0.000118  -0.000218  -0.000069   0.000755
     4  H    0.001484  -0.002603  -0.000218  -0.000243   0.000244   0.000439
     5  H    0.001768  -0.001821  -0.000069   0.000244  -0.000023   0.000234
     6  N    0.000534  -0.000061   0.000755   0.000439   0.000234   0.143207
     7  H   -0.000685   0.001570  -0.000018  -0.000090   0.000018  -0.002378
     8  H    0.002269  -0.003416  -0.000156   0.000417  -0.000040  -0.002679
     9  C    0.000970   0.020981   0.002056   0.000087  -0.000461  -0.006000
    10  H   -0.002892   0.003693   0.000000  -0.000058  -0.000141  -0.002217
    11  O    0.002024  -0.004480  -0.000205   0.000087   0.000079   0.000678
    12  H   -0.001229   0.002209   0.000107  -0.000068  -0.000058  -0.000247
    13  O    0.007313  -0.019835  -0.001233   0.000323   0.000116  -0.007654
    14  H   -0.000317  -0.000481  -0.000035  -0.000020  -0.000005   0.000513
    15  C    0.003625  -0.006700  -0.000585   0.000111   0.000044  -0.002303
    16  N   -0.001627   0.009618   0.000780   0.000006  -0.000042   0.004649
    17  H    0.000126  -0.000201  -0.000017   0.000003   0.000003  -0.000107
    18  H    0.000030  -0.000263  -0.000019  -0.000004  -0.000002  -0.000116
    19  O    0.008221  -0.019615  -0.001937   0.000168   0.000137  -0.012308
    20  C   -0.005490   0.003577  -0.000211  -0.000315  -0.000017   0.007975
    21  H    0.000025  -0.000075  -0.000014   0.000001   0.000000  -0.000007
    22  C    0.000505   0.007112   0.001316   0.000245  -0.000061  -0.003485
    23  H    0.000083  -0.000008   0.000008   0.000013  -0.000002  -0.000196
    24  O    0.000588  -0.001036  -0.000264   0.000005   0.000016  -0.000083
    25  H   -0.000057  -0.000196  -0.000043  -0.000004  -0.000001   0.000219
    26  H   -0.000053   0.000079   0.000037  -0.000002  -0.000001   0.000018
    27  Cu  -0.001788   0.001544   0.000506  -0.000026   0.000068  -0.037206
    28  Cl   0.001533  -0.006672  -0.000249   0.000010   0.000010  -0.010703
               7          8          9         10         11         12
     1  C   -0.000685   0.002269   0.000970  -0.002892   0.002024  -0.001229
     2  C    0.001570  -0.003416   0.020981   0.003693  -0.004480   0.002209
     3  H   -0.000018  -0.000156   0.002056   0.000000  -0.000205   0.000107
     4  H   -0.000090   0.000417   0.000087  -0.000058   0.000087  -0.000068
     5  H    0.000018  -0.000040  -0.000461  -0.000141   0.000079  -0.000058
     6  N   -0.002378  -0.002679  -0.006000  -0.002217   0.000678  -0.000247
     7  H   -0.002667   0.000433   0.000170   0.000091   0.000044   0.000007
     8  H    0.000433  -0.002306  -0.000813  -0.000207   0.000028  -0.000013
     9  C    0.000170  -0.000813  -0.026967   0.002954   0.001623  -0.000425
    10  H    0.000091  -0.000207   0.002954   0.002142  -0.000364   0.000294
    11  O    0.000044   0.000028   0.001623  -0.000364   0.000084  -0.000337
    12  H    0.000007  -0.000013  -0.000425   0.000294  -0.000337   0.000377
    13  O    0.000048   0.000341   0.008058  -0.001058   0.000820  -0.000146
    14  H   -0.000029   0.000023   0.001240  -0.000042  -0.000085   0.000020
    15  C   -0.000030   0.000227   0.000554  -0.000043   0.000244  -0.000076
    16  N    0.000357  -0.000867  -0.005248   0.000251  -0.000035   0.000002
    17  H    0.000006   0.000005  -0.000012   0.000004   0.000002  -0.000006
    18  H   -0.000052   0.000059   0.000154  -0.000018   0.000034   0.000003
    19  O   -0.000399   0.001664   0.004633  -0.000298   0.000199  -0.000059
    20  C   -0.000292   0.000232   0.007166  -0.000228  -0.000393   0.000122
    21  H   -0.000003  -0.000001   0.000022  -0.000005   0.000008   0.000001
    22  C    0.000437  -0.000680  -0.009326   0.000294   0.000136  -0.000042
    23  H    0.000046  -0.000050  -0.000130   0.000007  -0.000007  -0.000001
    24  O   -0.000020   0.000076   0.000276  -0.000006   0.000003  -0.000002
    25  H   -0.000021   0.000019   0.000336  -0.000017   0.000001   0.000003
    26  H    0.000003  -0.000004  -0.000016   0.000001  -0.000001   0.000000
    27  Cu   0.000832   0.002036  -0.000598  -0.000130  -0.000427  -0.000117
    28  Cl  -0.000374   0.000524   0.000433  -0.000086   0.000057   0.000000
              13         14         15         16         17         18
     1  C    0.007313  -0.000317   0.003625  -0.001627   0.000126   0.000030
     2  C   -0.019835  -0.000481  -0.006700   0.009618  -0.000201  -0.000263
     3  H   -0.001233  -0.000035  -0.000585   0.000780  -0.000017  -0.000019
     4  H    0.000323  -0.000020   0.000111   0.000006   0.000003  -0.000004
     5  H    0.000116  -0.000005   0.000044  -0.000042   0.000003  -0.000002
     6  N   -0.007654   0.000513  -0.002303   0.004649  -0.000107  -0.000116
     7  H    0.000048  -0.000029  -0.000030   0.000357   0.000006  -0.000052
     8  H    0.000341   0.000023   0.000227  -0.000867   0.000005   0.000059
     9  C    0.008058   0.001240   0.000554  -0.005248  -0.000012   0.000154
    10  H   -0.001058  -0.000042  -0.000043   0.000251   0.000004  -0.000018
    11  O    0.000820  -0.000085   0.000244  -0.000035   0.000002   0.000034
    12  H   -0.000146   0.000020  -0.000076   0.000002  -0.000006   0.000003
    13  O    0.012802  -0.000959   0.005402  -0.004437   0.000204   0.000443
    14  H   -0.000959  -0.000594  -0.002035   0.001754  -0.000006  -0.000191
    15  C    0.005402  -0.002035   0.025076   0.003998   0.002032   0.000692
    16  N   -0.004437   0.001754   0.003998   0.125592   0.000242  -0.000281
    17  H    0.000204  -0.000006   0.002032   0.000242  -0.000175   0.000313
    18  H    0.000443  -0.000191   0.000692  -0.000281   0.000313  -0.003124
    19  O    0.008418  -0.001404   0.012490  -0.009248   0.000628  -0.000457
    20  C   -0.011984  -0.000331  -0.040083   0.013196  -0.002509  -0.002486
    21  H    0.000037  -0.000018   0.001685   0.000386   0.000237  -0.000105
    22  C    0.003841   0.003935  -0.002274  -0.024975  -0.000880   0.001291
    23  H    0.000029   0.000092   0.000165  -0.003482  -0.000082   0.000546
    24  O    0.000218  -0.000303   0.004439   0.001397   0.000181  -0.000032
    25  H   -0.000199  -0.000277  -0.003810  -0.000702   0.000055  -0.000434
    26  H   -0.000020   0.000078  -0.002032  -0.000446  -0.000090   0.000023
    27  Cu  -0.003559  -0.000020  -0.003774  -0.037978  -0.000037   0.001335
    28  Cl   0.002326  -0.000293   0.002554  -0.003888   0.000137  -0.000554
              19         20         21         22         23         24
     1  C    0.008221  -0.005490   0.000025   0.000505   0.000083   0.000588
     2  C   -0.019615   0.003577  -0.000075   0.007112  -0.000008  -0.001036
     3  H   -0.001937  -0.000211  -0.000014   0.001316   0.000008  -0.000264
     4  H    0.000168  -0.000315   0.000001   0.000245   0.000013   0.000005
     5  H    0.000137  -0.000017   0.000000  -0.000061  -0.000002   0.000016
     6  N   -0.012308   0.007975  -0.000007  -0.003485  -0.000196  -0.000083
     7  H   -0.000399  -0.000292  -0.000003   0.000437   0.000046  -0.000020
     8  H    0.001664   0.000232  -0.000001  -0.000680  -0.000050   0.000076
     9  C    0.004633   0.007166   0.000022  -0.009326  -0.000130   0.000276
    10  H   -0.000298  -0.000228  -0.000005   0.000294   0.000007  -0.000006
    11  O    0.000199  -0.000393   0.000008   0.000136  -0.000007   0.000003
    12  H   -0.000059   0.000122   0.000001  -0.000042  -0.000001  -0.000002
    13  O    0.008418  -0.011984   0.000037   0.003841   0.000029   0.000218
    14  H   -0.001404  -0.000331  -0.000018   0.003935   0.000092  -0.000303
    15  C    0.012490  -0.040083   0.001685  -0.002274   0.000165   0.004439
    16  N   -0.009248   0.013196   0.000386  -0.024975  -0.003482   0.001397
    17  H    0.000628  -0.002509   0.000237  -0.000880  -0.000082   0.000181
    18  H   -0.000457  -0.002486  -0.000105   0.001291   0.000546  -0.000032
    19  O    0.055007  -0.034507  -0.000030   0.013548   0.000965   0.001481
    20  C   -0.034507   0.025318  -0.001929   0.053067   0.001718  -0.009526
    21  H   -0.000030  -0.001929  -0.000026  -0.000034   0.000043   0.000087
    22  C    0.013548   0.053067  -0.000034  -0.057192  -0.001941   0.002489
    23  H    0.000965   0.001718   0.000043  -0.001941  -0.002983   0.000128
    24  O    0.001481  -0.009526   0.000087   0.002489   0.000128   0.002312
    25  H   -0.001890   0.002056  -0.000195   0.006313   0.000350  -0.000917
    26  H   -0.000105   0.003156  -0.000026  -0.000304  -0.000036  -0.000985
    27  Cu  -0.017279   0.002825   0.000041   0.001946   0.000413  -0.001199
    28  Cl   0.003292  -0.010621  -0.000029   0.003724   0.000887   0.000044
              25         26         27         28
     1  C   -0.000057  -0.000053  -0.001788   0.001533
     2  C   -0.000196   0.000079   0.001544  -0.006672
     3  H   -0.000043   0.000037   0.000506  -0.000249
     4  H   -0.000004  -0.000002  -0.000026   0.000010
     5  H   -0.000001  -0.000001   0.000068   0.000010
     6  N    0.000219   0.000018  -0.037206  -0.010703
     7  H   -0.000021   0.000003   0.000832  -0.000374
     8  H    0.000019  -0.000004   0.002036   0.000524
     9  C    0.000336  -0.000016  -0.000598   0.000433
    10  H   -0.000017   0.000001  -0.000130  -0.000086
    11  O    0.000001  -0.000001  -0.000427   0.000057
    12  H    0.000003   0.000000  -0.000117   0.000000
    13  O   -0.000199  -0.000020  -0.003559   0.002326
    14  H   -0.000277   0.000078  -0.000020  -0.000293
    15  C   -0.003810  -0.002032  -0.003774   0.002554
    16  N   -0.000702  -0.000446  -0.037978  -0.003888
    17  H    0.000055  -0.000090  -0.000037   0.000137
    18  H   -0.000434   0.000023   0.001335  -0.000554
    19  O   -0.001890  -0.000105  -0.017279   0.003292
    20  C    0.002056   0.003156   0.002825  -0.010621
    21  H   -0.000195  -0.000026   0.000041  -0.000029
    22  C    0.006313  -0.000304   0.001946   0.003724
    23  H    0.000350  -0.000036   0.000413   0.000887
    24  O   -0.000917  -0.000985  -0.001199   0.000044
    25  H    0.001064   0.000416  -0.000207  -0.000433
    26  H    0.000416   0.001007   0.000137   0.000035
    27  Cu  -0.000207   0.000137   0.811473   0.030595
    28  Cl  -0.000433   0.000035   0.030595   0.098719
 Mulliken charges and spin densities:
               1          2
     1  C   -0.433519  -0.000270
     2  C   -0.109014  -0.003140
     3  H    0.193646   0.000286
     4  H    0.186116  -0.000007
     5  H    0.153764  -0.000007
     6  N   -0.547058   0.071469
     7  H    0.411977  -0.002997
     8  H    0.366213  -0.002879
     9  C    0.557137   0.001717
    10  H    0.182444   0.001923
    11  O   -0.372934  -0.000186
    12  H    0.410217   0.000317
    13  O   -0.350062  -0.000345
    14  H    0.204784   0.000213
    15  C   -0.424416  -0.000407
    16  N   -0.656010   0.068972
    17  H    0.188950   0.000056
    18  H    0.399454  -0.003215
    19  O   -0.334425   0.011317
    20  C   -0.103067  -0.000514
    21  H    0.151021   0.000076
    22  C    0.637246  -0.000998
    23  H    0.410964  -0.003426
    24  O   -0.368008  -0.000635
    25  H    0.192131   0.001426
    26  H    0.417443   0.000869
    27  Cu  -0.110357   0.749407
    28  Cl  -0.254636   0.110977
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.100006   0.000003
     2  C    0.073429  -0.001217
     6  N    0.231132   0.065594
     9  C    0.557137   0.001717
    11  O    0.037283   0.000131
    13  O   -0.350062  -0.000345
    15  C    0.120339  -0.000062
    16  N    0.154408   0.062331
    19  O   -0.334425   0.011317
    20  C    0.089064   0.000912
    22  C    0.637246  -0.000998
    24  O    0.049435   0.000234
    27  Cu  -0.110357   0.749407
    28  Cl  -0.254636   0.110977
 APT charges:
               1
     1  C    0.026750
     2  C    0.219334
     3  H    0.042343
     4  H    0.025192
     5  H    0.025580
     6  N   -0.536928
     7  H    0.228843
     8  H    0.201138
     9  C    1.259249
    10  H   -0.016096
    11  O   -0.767142
    12  H    0.359615
    13  O   -0.928888
    14  H    0.049579
    15  C    0.025132
    16  N   -0.524757
    17  H    0.029805
    18  H    0.213303
    19  O   -0.950130
    20  C    0.214657
    21  H    0.025536
    22  C    1.275695
    23  H    0.216652
    24  O   -0.769320
    25  H   -0.010396
    26  H    0.367431
    27  Cu   1.369246
    28  Cl  -0.671420
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.119864
     2  C    0.203238
     6  N   -0.106948
     9  C    1.259249
    11  O   -0.407527
    13  O   -0.928888
    15  C    0.130052
    16  N   -0.094803
    19  O   -0.950130
    20  C    0.204261
    22  C    1.275695
    24  O   -0.401889
    27  Cu   1.369246
    28  Cl  -0.671420
 Electronic spatial extent (au):  <R**2>=           3605.4761
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.1256    Y=              6.3496    Z=              0.6541  Tot=              6.4817
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -29.4139   YY=            -99.2935   ZZ=            -92.4045
   XY=             -3.0796   XZ=             -6.9617   YZ=             -0.9131
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             44.2901   YY=            -25.5896   ZZ=            -18.7005
   XY=             -3.0796   XZ=             -6.9617   YZ=             -0.9131
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             10.5770  YYY=             53.1334  ZZZ=              8.6220  XYY=              6.7985
  XXY=             57.9648  XXZ=             -1.6948  XZZ=             -0.4544  YZZ=            -11.9635
  YYZ=              0.5553  XYZ=              7.6360
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1488.8318 YYYY=          -1671.8503 ZZZZ=           -676.0432 XXXY=              2.8248
 XXXZ=             89.1001 YYYX=            -16.9053 YYYZ=             -7.4096 ZZZX=            -38.9814
 ZZZY=             -2.6494 XXYY=           -433.4094 XXZZ=           -413.8006 YYZZ=           -382.2161
 XXYZ=            -11.9426 YYXZ=             11.2127 ZZXY=             -6.6836
 N-N= 1.594527714371D+03 E-N=-9.696886428156D+03  KE= 2.739259553339D+03
  Exact polarizability: 134.495   0.678 128.643  -5.740   1.221 104.464
 Approx polarizability: 145.898   0.878 140.684  -4.291   1.200 125.263
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.05996       0.02140       0.02000
     2  C(13)             -0.00143      -1.60985      -0.57444      -0.53699
     3  H(1)              -0.00003      -0.12746      -0.04548      -0.04251
     4  H(1)               0.00000       0.01689       0.00603       0.00563
     5  H(1)               0.00005       0.23662       0.08443       0.07893
     6  N(14)              0.07378      23.83919       8.50642       7.95190
     7  H(1)              -0.00145      -6.47749      -2.31133      -2.16066
     8  H(1)              -0.00116      -5.19591      -1.85403      -1.73317
     9  C(13)              0.00030       0.34261       0.12225       0.11428
    10  H(1)               0.00089       3.99691       1.42620       1.33322
    11  O(17)              0.00024      -0.14533      -0.05186      -0.04848
    12  H(1)               0.00007       0.29292       0.10452       0.09771
    13  O(17)              0.00540      -3.27366      -1.16812      -1.09198
    14  H(1)              -0.00003      -0.12867      -0.04591      -0.04292
    15  C(13)              0.00004       0.04873       0.01739       0.01625
    16  N(14)              0.07447      24.06012       8.58525       8.02559
    17  H(1)               0.00002       0.09413       0.03359       0.03140
    18  H(1)              -0.00139      -6.20442      -2.21389      -2.06957
    19  O(17)              0.03499     -21.21248      -7.56914      -7.07572
    20  C(13)             -0.00181      -2.03222      -0.72515      -0.67788
    21  H(1)               0.00009       0.39079       0.13944       0.13035
    22  C(13)             -0.00131      -1.46846      -0.52398      -0.48983
    23  H(1)              -0.00152      -6.78702      -2.42178      -2.26391
    24  O(17)              0.00257      -1.55837      -0.55607      -0.51982
    25  H(1)               0.00065       2.92739       1.04456       0.97647
    26  H(1)               0.00027       1.22334       0.43652       0.40806
    27  Cu(63)            -0.03393     -40.24263     -14.35957     -13.42350
    28  Cl(35)             0.03701      16.22760       5.79041       5.41294
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000235      0.001997     -0.002232
     2   Atom        0.004564      0.000748     -0.005313
     3   Atom       -0.001459      0.003328     -0.001869
     4   Atom        0.000482      0.000035     -0.000516
     5   Atom        0.000197      0.001192     -0.001390
     6   Atom        0.124455     -0.073136     -0.051320
     7   Atom        0.015603     -0.002642     -0.012961
     8   Atom        0.002502     -0.012895      0.010393
     9   Atom        0.000460     -0.001068      0.000608
    10   Atom        0.004272     -0.001457     -0.002815
    11   Atom       -0.000073      0.000773     -0.000700
    12   Atom        0.000520      0.000210     -0.000731
    13   Atom       -0.006294      0.001555      0.004739
    14   Atom       -0.001443      0.001343      0.000101
    15   Atom        0.000397      0.000868     -0.001265
    16   Atom        0.125776     -0.077254     -0.048522
    17   Atom        0.000617     -0.000854      0.000236
    18   Atom        0.002089     -0.012496      0.010407
    19   Atom       -0.023588      0.030032     -0.006444
    20   Atom        0.004696      0.001348     -0.006044
    21   Atom        0.000344      0.000667     -0.001011
    22   Atom        0.002411     -0.001526     -0.000885
    23   Atom        0.013625     -0.002127     -0.011499
    24   Atom       -0.000339      0.002811     -0.002472
    25   Atom        0.004693     -0.001617     -0.003076
    26   Atom        0.000703      0.000522     -0.001225
    27   Atom        2.068741      0.619269     -2.688009
    28   Atom       -0.318403      0.638534     -0.320131
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003141     -0.001462      0.001718
     2   Atom       -0.008650      0.001010     -0.002486
     3   Atom       -0.002949     -0.001534      0.003235
     4   Atom       -0.001992     -0.001756      0.001619
     5   Atom       -0.001985     -0.000376      0.000518
     6   Atom       -0.016783     -0.070456      0.007595
     7   Atom        0.011250     -0.003333      0.002259
     8   Atom       -0.001780     -0.011539      0.001026
     9   Atom       -0.006836      0.001778     -0.004796
    10   Atom       -0.002495      0.000622     -0.000506
    11   Atom       -0.002156      0.001502     -0.001306
    12   Atom       -0.001611      0.000931     -0.000942
    13   Atom       -0.014727      0.016700     -0.021309
    14   Atom        0.002579     -0.002387     -0.004003
    15   Atom        0.002798     -0.002369     -0.002382
    16   Atom       -0.008347     -0.076580      0.002205
    17   Atom        0.001510     -0.002280     -0.001456
    18   Atom       -0.001309     -0.011952      0.004889
    19   Atom        0.047848      0.040111      0.057950
    20   Atom        0.008087     -0.001128      0.002142
    21   Atom        0.001931     -0.000915     -0.001020
    22   Atom        0.008963     -0.002747      0.006246
    23   Atom       -0.012636     -0.000868     -0.003682
    24   Atom        0.004439      0.000017      0.001076
    25   Atom        0.002330      0.000125      0.000375
    26   Atom        0.001905      0.000566      0.000697
    27   Atom        0.218043     -2.285752      1.058317
    28   Atom        0.075051      0.004212      0.040048
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0029    -0.395    -0.141    -0.132  0.2958 -0.1404  0.9449
     1 C(13)  Bbb    -0.0021    -0.286    -0.102    -0.095  0.7579  0.6366 -0.1427
              Bcc     0.0051     0.681     0.243     0.227 -0.5815  0.7583  0.2948
 
              Baa    -0.0072    -0.972    -0.347    -0.324  0.4277  0.6563  0.6215
     2 C(13)  Bbb    -0.0046    -0.616    -0.220    -0.206 -0.4798 -0.4179  0.7715
              Bcc     0.0118     1.588     0.567     0.530  0.7661 -0.6282  0.1362
 
              Baa    -0.0034    -1.834    -0.655    -0.612  0.1641 -0.3664  0.9159
     3 H(1)   Bbb    -0.0029    -1.528    -0.545    -0.510  0.9045  0.4264  0.0085
              Bcc     0.0063     3.362     1.200     1.121 -0.3936  0.8270  0.4014
 
              Baa    -0.0019    -1.012    -0.361    -0.338  0.2253 -0.4789  0.8484
     4 H(1)   Bbb    -0.0017    -0.928    -0.331    -0.310  0.7311  0.6587  0.1777
              Bcc     0.0036     1.940     0.692     0.647  0.6439 -0.5803 -0.4986
 
              Baa    -0.0015    -0.795    -0.284    -0.265 -0.0321 -0.2124  0.9767
     5 H(1)   Bbb    -0.0013    -0.719    -0.257    -0.240  0.7936  0.5887  0.1541
              Bcc     0.0028     1.514     0.540     0.505 -0.6076  0.7800  0.1497
 
              Baa    -0.0771    -2.974    -1.061    -0.992  0.2369 -0.5415  0.8066
     6 N(14)  Bbb    -0.0736    -2.839    -1.013    -0.947  0.2451  0.8367  0.4897
              Bcc     0.1507     5.813     2.074     1.939  0.9401 -0.0817 -0.3309
 
              Baa    -0.0148    -7.918    -2.825    -2.641  0.2403 -0.3865  0.8904
     7 H(1)   Bbb    -0.0062    -3.333    -1.189    -1.112 -0.3532  0.8196  0.4511
              Bcc     0.0211    11.251     4.015     3.753  0.9042  0.4229 -0.0605
 
              Baa    -0.0131    -6.991    -2.495    -2.332  0.1274  0.9917  0.0193
     8 H(1)   Bbb    -0.0056    -3.014    -1.076    -1.005  0.8030 -0.1145  0.5849
              Bcc     0.0188    10.005     3.570     3.337 -0.5822  0.0590  0.8109
 
              Baa    -0.0080    -1.070    -0.382    -0.357  0.5568  0.7689  0.3143
     9 C(13)  Bbb    -0.0011    -0.149    -0.053    -0.050 -0.5721  0.0807  0.8162
              Bcc     0.0091     1.220     0.435     0.407 -0.6023  0.6342 -0.4848
 
              Baa    -0.0030    -1.597    -0.570    -0.533  0.0568  0.3940  0.9174
    10 H(1)   Bbb    -0.0023    -1.218    -0.435    -0.406  0.3599  0.8490 -0.3869
              Bcc     0.0053     2.816     1.005     0.939  0.9313 -0.3521  0.0936
 
              Baa    -0.0021     0.149     0.053     0.050  0.7771  0.3509 -0.5225
    11 O(17)  Bbb    -0.0014     0.103     0.037     0.034  0.2060  0.6427  0.7380
              Bcc     0.0035    -0.251    -0.090    -0.084 -0.5948  0.6811 -0.4271
 
              Baa    -0.0013    -0.708    -0.253    -0.236  0.2415  0.6782  0.6940
    12 H(1)   Bbb    -0.0012    -0.637    -0.227    -0.213  0.6915  0.3814 -0.6134
              Bcc     0.0025     1.346     0.480     0.449  0.6808 -0.6281  0.3769
 
              Baa    -0.0186     1.347     0.480     0.449 -0.5424  0.3901  0.7440
    13 O(17)  Bbb    -0.0176     1.272     0.454     0.424  0.7002  0.6993  0.1438
              Bcc     0.0362    -2.618    -0.934    -0.873  0.4642 -0.5990  0.6525
 
              Baa    -0.0034    -1.800    -0.642    -0.600  0.3049  0.5139  0.8018
    14 H(1)   Bbb    -0.0030    -1.591    -0.568    -0.531  0.8593 -0.5115  0.0011
              Bcc     0.0064     3.391     1.210     1.131  0.4107  0.6887 -0.5976
 
              Baa    -0.0030    -0.406    -0.145    -0.136  0.4089  0.2441  0.8793
    15 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097 -0.6820  0.7220  0.1167
              Bcc     0.0052     0.696     0.248     0.232  0.6064  0.6474 -0.4617
 
              Baa    -0.0784    -3.022    -1.078    -1.008  0.2617  0.7424  0.6167
    16 N(14)  Bbb    -0.0766    -2.954    -1.054    -0.985  0.2388 -0.6689  0.7039
              Bcc     0.1550     5.976     2.133     1.994  0.9351 -0.0370 -0.3523
 
              Baa    -0.0019    -1.009    -0.360    -0.336  0.3969  0.5015  0.7688
    17 H(1)   Bbb    -0.0018    -0.957    -0.341    -0.319 -0.6321  0.7566 -0.1672
              Bcc     0.0037     1.966     0.701     0.656  0.6655  0.4196 -0.6173
 
              Baa    -0.0136    -7.267    -2.593    -2.424 -0.1106  0.9617 -0.2507
    18 H(1)   Bbb    -0.0060    -3.194    -1.140    -1.065  0.8177  0.2315  0.5271
              Bcc     0.0196    10.461     3.733     3.489 -0.5650  0.1467  0.8120
 
              Baa    -0.0561     4.057     1.448     1.353  0.8013 -0.0437 -0.5967
    19 O(17)  Bbb    -0.0471     3.410     1.217     1.137 -0.4039  0.6962 -0.5935
              Bcc     0.1032    -7.467    -2.664    -2.491  0.4413  0.7165  0.5402
 
              Baa    -0.0081    -1.081    -0.386    -0.361  0.3920 -0.5113  0.7648
    20 C(13)  Bbb    -0.0032    -0.435    -0.155    -0.145 -0.4994  0.5799  0.6437
              Bcc     0.0113     1.515     0.541     0.506  0.7726  0.6343  0.0281
 
              Baa    -0.0015    -0.797    -0.284    -0.266  0.0231  0.4100  0.9118
    21 H(1)   Bbb    -0.0014    -0.762    -0.272    -0.254  0.7695 -0.5896  0.2457
              Bcc     0.0029     1.559     0.556     0.520  0.6383  0.6959 -0.3291
 
              Baa    -0.0125    -1.679    -0.599    -0.560 -0.5121  0.7004 -0.4972
    22 C(13)  Bbb     0.0025     0.339     0.121     0.113 -0.4737  0.2525  0.8437
              Bcc     0.0100     1.340     0.478     0.447  0.7164  0.6676  0.2025
 
              Baa    -0.0142    -7.558    -2.697    -2.521  0.2637  0.5243  0.8096
    23 H(1)   Bbb    -0.0065    -3.471    -1.239    -1.158  0.4125  0.6975 -0.5860
              Bcc     0.0207    11.030     3.936     3.679  0.8720 -0.4885  0.0324
 
              Baa    -0.0038     0.273     0.097     0.091  0.7075 -0.5495  0.4444
    24 O(17)  Bbb    -0.0023     0.164     0.058     0.055 -0.4200  0.1787  0.8897
              Bcc     0.0060    -0.437    -0.156    -0.146  0.5683  0.8162  0.1043
 
              Baa    -0.0032    -1.710    -0.610    -0.570  0.0886 -0.3504  0.9324
    25 H(1)   Bbb    -0.0023    -1.207    -0.431    -0.403 -0.3022  0.8825  0.3604
              Bcc     0.0055     2.917     1.041     0.973  0.9491  0.3137  0.0277
 
              Baa    -0.0015    -0.795    -0.284    -0.265  0.2054 -0.4885  0.8481
    26 H(1)   Bbb    -0.0012    -0.657    -0.234    -0.219  0.6824 -0.5497 -0.4818
              Bcc     0.0027     1.452     0.518     0.484  0.7015  0.6777  0.2204
 
              Baa    -3.8609  -546.636  -195.053  -182.338  0.3573 -0.2312  0.9049
    27 Cu(63) Bbb     0.8551   121.060    43.197    40.381  0.1675  0.9690  0.1814
              Bcc     3.0059   425.575   151.856   141.957  0.9188 -0.0868 -0.3850
 
              Baa    -0.3247   -16.992    -6.063    -5.668  0.9330 -0.0579 -0.3551
    28 Cl(35) Bbb    -0.3214   -16.821    -6.002    -5.611  0.3513 -0.0664  0.9339
              Bcc     0.6461    33.813    12.065    11.279  0.0777  0.9961  0.0416
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jul 24 12:01:08 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 4.42828756D-01 2.49814211D+00 2.57359164D-01
 Polarizability= 1.34494578D+02 6.78363700D-01 1.28643003D+02
                -5.73996101D+00 1.22135892D+00 1.04464262D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.2378   -0.0069   -0.0067   -0.0058    1.8477    3.3521
 Low frequencies ---   23.9863   32.5529   59.5293
 Diagonal vibrational polarizability:
      357.9109511     125.1744907     475.9870587
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     23.9812                32.5525                59.5288
 Red. masses --     11.0409                 5.8869                 3.7478
 Frc consts  --      0.0037                 0.0037                 0.0078
 IR Inten    --     12.9486                 1.0058                 4.5407
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.10   0.07     0.04  -0.06   0.08     0.20   0.08  -0.04
     2   6    -0.02   0.02  -0.06     0.04   0.01   0.00     0.07   0.06  -0.01
     3   1    -0.01  -0.16   0.13     0.04  -0.11   0.13     0.23   0.00  -0.08
     4   1    -0.04  -0.18   0.03     0.00  -0.11   0.04     0.21   0.15  -0.02
     5   1     0.03  -0.04   0.16     0.08  -0.02   0.13     0.26   0.11  -0.05
     6   7    -0.08  -0.07  -0.18    -0.02  -0.05  -0.06     0.00   0.02  -0.01
     7   1    -0.11  -0.02  -0.26    -0.03  -0.01  -0.15    -0.03   0.05  -0.03
     8   1    -0.09  -0.18  -0.18    -0.09  -0.13  -0.06    -0.03   0.01  -0.01
     9   6     0.04   0.12   0.00     0.10   0.07   0.04     0.06  -0.01  -0.04
    10   1    -0.03   0.08  -0.12     0.04   0.06  -0.06     0.04   0.14   0.03
    11   8     0.14   0.28   0.10     0.18   0.19   0.11     0.08  -0.03  -0.07
    12   1     0.16   0.35   0.12     0.19   0.24   0.12     0.08   0.00  -0.08
    13   8     0.00   0.04  -0.03     0.06   0.00   0.02     0.05  -0.04  -0.03
    14   1    -0.02   0.13   0.01    -0.03  -0.20  -0.12    -0.35   0.04   0.09
    15   6    -0.03   0.09   0.00    -0.03  -0.12  -0.07    -0.30   0.13  -0.02
    16   7    -0.07   0.04  -0.13     0.05  -0.06   0.13    -0.01   0.03  -0.02
    17   1    -0.04   0.12  -0.03     0.02  -0.19   0.00    -0.33   0.21  -0.09
    18   1    -0.04   0.09  -0.14     0.10  -0.17   0.16    -0.03   0.02  -0.01
    19   8    -0.04  -0.01  -0.04    -0.07   0.02  -0.02     0.00  -0.07   0.08
    20   6    -0.05   0.01  -0.05    -0.03   0.01   0.03    -0.09   0.08  -0.05
    21   1    -0.01   0.06   0.06    -0.08  -0.08  -0.16    -0.37   0.17  -0.03
    22   6    -0.03  -0.03  -0.01    -0.10   0.08  -0.06    -0.03  -0.01   0.04
    23   1    -0.10   0.01  -0.15     0.07   0.01   0.24     0.06   0.06  -0.02
    24   8     0.01  -0.09   0.05    -0.21   0.22  -0.19    -0.03  -0.03   0.06
    25   1    -0.05  -0.03  -0.07    -0.03   0.09   0.09    -0.04   0.16  -0.17
    26   1     0.03  -0.12   0.07    -0.23   0.27  -0.21    -0.05   0.01   0.03
    27  29    -0.07  -0.02  -0.13     0.01  -0.06   0.04     0.01  -0.04   0.03
    28  17     0.18  -0.09   0.34    -0.02  -0.04  -0.07    -0.01  -0.02   0.00
                      4                      5                      6
                      A                      A                      A
 Frequencies --     62.8141                88.2118               102.1788
 Red. masses --      3.7842                 3.4069                 5.2458
 Frc consts  --      0.0088                 0.0156                 0.0323
 IR Inten    --      6.3493                 8.0827                25.1009
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.31   0.06   0.05    -0.03   0.04  -0.03     0.13  -0.08   0.05
     2   6     0.05   0.06   0.07     0.02   0.01   0.00    -0.03   0.00  -0.03
     3   1     0.37  -0.06  -0.08    -0.04   0.05   0.01     0.16  -0.23   0.04
     4   1     0.39   0.13   0.12    -0.07   0.06  -0.04     0.12  -0.08   0.05
     5   1     0.36   0.11   0.10    -0.02   0.02  -0.07     0.23   0.00   0.12
     6   7    -0.01  -0.01  -0.01     0.01   0.02   0.06    -0.10  -0.08  -0.15
     7   1    -0.05   0.03  -0.06    -0.02   0.02   0.12    -0.07  -0.04  -0.33
     8   1     0.00  -0.07  -0.01     0.03   0.09   0.06    -0.21  -0.25  -0.15
     9   6    -0.06  -0.02  -0.01     0.06  -0.01   0.01    -0.01   0.06   0.00
    10   1     0.00   0.17   0.21     0.03  -0.01  -0.03    -0.06   0.11   0.00
    11   8    -0.10  -0.05   0.01     0.07  -0.03  -0.02    -0.11  -0.13  -0.12
    12   1    -0.08  -0.02   0.07     0.06  -0.03  -0.05    -0.19  -0.30  -0.22
    13   8    -0.09  -0.06  -0.08     0.07   0.00   0.05     0.11   0.27   0.15
    14   1     0.20   0.02  -0.02     0.24   0.26  -0.05     0.02   0.00   0.00
    15   6     0.16  -0.01   0.07     0.19   0.13   0.03     0.01  -0.06  -0.01
    16   7     0.00   0.01   0.01    -0.09   0.09  -0.20    -0.05  -0.02   0.02
    17   1     0.22  -0.03   0.12     0.21   0.13   0.04    -0.03  -0.10  -0.02
    18   1     0.03   0.05   0.00    -0.25   0.31  -0.24    -0.03  -0.04   0.03
    19   8    -0.09   0.03  -0.06     0.01  -0.10   0.05     0.10  -0.09   0.15
    20   6     0.02  -0.01   0.07    -0.03   0.03  -0.04    -0.01  -0.03   0.00
    21   1     0.18  -0.03   0.11     0.27   0.06   0.14     0.07  -0.08  -0.05
    22   6    -0.06   0.02   0.01    -0.04  -0.01  -0.03     0.04  -0.02   0.02
    23   1    -0.03  -0.01  -0.01    -0.03  -0.02  -0.45    -0.08  -0.02   0.05
    24   8    -0.10   0.03   0.03    -0.10   0.05  -0.07     0.02   0.07  -0.10
    25   1    -0.02  -0.04   0.17    -0.07  -0.08   0.04    -0.01  -0.06  -0.01
    26   1    -0.08   0.03   0.09    -0.14   0.13  -0.12    -0.03   0.12  -0.21
    27  29    -0.02  -0.01  -0.04    -0.01  -0.04   0.04    -0.04   0.03   0.01
    28  17     0.03  -0.01   0.00    -0.04  -0.03   0.01     0.03   0.01   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    108.9761               135.5507               156.7628
 Red. masses --      5.2272                 8.1914                 9.5054
 Frc consts  --      0.0366                 0.0887                 0.1376
 IR Inten    --      0.7713                20.7204                 7.7593
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.09   0.00     0.07  -0.21   0.06     0.05  -0.07   0.08
     2   6     0.05   0.03   0.06     0.03  -0.11  -0.04     0.06  -0.05   0.06
     3   1    -0.09   0.20   0.00     0.08  -0.25   0.05     0.05  -0.17   0.19
     4   1    -0.06   0.09   0.00     0.09  -0.30   0.05    -0.08  -0.03   0.01
     5   1    -0.14   0.03  -0.06     0.06  -0.16   0.17     0.18  -0.02   0.03
     6   7     0.14   0.10   0.12     0.04  -0.13  -0.15    -0.01  -0.08   0.10
     7   1     0.04   0.06   0.39     0.16  -0.12  -0.34    -0.07  -0.07   0.18
     8   1     0.41   0.30   0.13    -0.08  -0.30  -0.15     0.08  -0.01   0.10
     9   6     0.02   0.03   0.05     0.00  -0.03  -0.03     0.16  -0.07   0.10
    10   1     0.08  -0.08   0.06     0.02  -0.09  -0.03     0.07  -0.01  -0.01
    11   8    -0.05  -0.07   0.00    -0.04  -0.01   0.02     0.18  -0.20  -0.04
    12   1    -0.07  -0.14  -0.01    -0.04  -0.05   0.06     0.13  -0.25  -0.17
    13   8     0.07   0.12   0.07     0.00   0.01  -0.07     0.24   0.03   0.24
    14   1    -0.06  -0.08   0.03     0.02   0.08   0.02     0.02   0.04  -0.06
    15   6    -0.04  -0.01   0.04     0.03   0.12   0.01     0.00   0.01  -0.03
    16   7     0.10  -0.04   0.06     0.12   0.05  -0.03    -0.09   0.06   0.02
    17   1    -0.01   0.01   0.04     0.06   0.18   0.00     0.00  -0.03  -0.01
    18   1     0.30  -0.15   0.07     0.12   0.08  -0.04    -0.08   0.04   0.02
    19   8     0.00  -0.11   0.06     0.02   0.03  -0.07    -0.16   0.36  -0.20
    20   6     0.02   0.01   0.05     0.07   0.09  -0.01    -0.06   0.05   0.00
    21   1    -0.11   0.02   0.02    -0.02   0.14   0.05     0.04   0.00  -0.04
    22   6    -0.03  -0.02   0.04     0.03   0.05  -0.01    -0.05   0.13  -0.05
    23   1     0.05   0.03   0.22     0.18   0.07  -0.06    -0.08   0.06   0.02
    24   8    -0.12   0.07   0.00     0.00   0.03   0.05     0.14  -0.04   0.08
    25   1     0.03   0.08   0.06     0.08   0.12  -0.02    -0.07   0.01   0.01
    26   1    -0.14   0.14  -0.02     0.02   0.05   0.10     0.21  -0.24   0.19
    27  29     0.01  -0.03  -0.17     0.10   0.01  -0.01    -0.10  -0.01  -0.06
    28  17    -0.05  -0.04   0.06    -0.33   0.04   0.13    -0.04  -0.03  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    158.9168               209.4614               226.9063
 Red. masses --     10.2465                 8.7709                 2.2604
 Frc consts  --      0.1525                 0.2267                 0.0686
 IR Inten    --     18.8856                 2.8023                 3.8047
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.07   0.00    -0.04   0.12  -0.07     0.04  -0.04  -0.07
     2   6     0.03   0.08  -0.02    -0.06   0.08  -0.03     0.07  -0.07  -0.03
     3   1    -0.06   0.14   0.00    -0.03   0.24  -0.23     0.05   0.25  -0.35
     4   1    -0.02   0.02   0.00     0.12   0.11   0.02     0.36  -0.17   0.08
     5   1    -0.11   0.04   0.01    -0.19   0.04  -0.05    -0.32  -0.18   0.04
     6   7     0.05   0.08  -0.04    -0.05   0.05  -0.05     0.12  -0.03   0.00
     7   1     0.03   0.09  -0.06    -0.13   0.08  -0.02     0.13  -0.06   0.08
     8   1     0.01   0.06  -0.04    -0.05   0.05  -0.05     0.18   0.04   0.00
     9   6    -0.01   0.16  -0.01    -0.09   0.08  -0.02     0.03  -0.01  -0.03
    10   1     0.04   0.04  -0.02    -0.07   0.07   0.02     0.08  -0.13  -0.01
    11   8    -0.18   0.02  -0.04    -0.12   0.09  -0.01    -0.03   0.03   0.06
    12   1    -0.23  -0.17  -0.05    -0.13   0.05   0.00    -0.03  -0.04   0.10
    13   8     0.07   0.36   0.04    -0.08   0.10   0.00     0.04   0.07  -0.08
    14   1    -0.02  -0.17  -0.15     0.03   0.34   0.22    -0.04   0.21   0.19
    15   6    -0.02  -0.04  -0.07     0.04   0.14   0.06    -0.04  -0.03   0.05
    16   7     0.06  -0.07  -0.07     0.05   0.08   0.09    -0.11  -0.01   0.00
    17   1     0.11   0.02  -0.01    -0.17   0.09  -0.05    -0.26  -0.14  -0.03
    18   1    -0.06   0.01  -0.09     0.07   0.06   0.09    -0.17   0.04  -0.01
    19   8    -0.23   0.03  -0.31     0.11   0.19   0.01    -0.04   0.06   0.05
    20   6    -0.02  -0.03  -0.06     0.07   0.10   0.03    -0.07  -0.05   0.03
    21   1    -0.16   0.02  -0.03     0.24   0.04   0.04     0.21  -0.15   0.00
    22   6    -0.13  -0.06  -0.10     0.13   0.14   0.03    -0.03   0.00   0.03
    23   1     0.16  -0.08  -0.19     0.12   0.11   0.08    -0.12  -0.06  -0.07
    24   8    -0.15  -0.19   0.12     0.21   0.13  -0.02     0.01   0.01  -0.04
    25   1    -0.02   0.03   0.00     0.08   0.07  -0.02    -0.08  -0.11   0.03
    26   1    -0.07  -0.23   0.30     0.22   0.05  -0.05     0.02  -0.05  -0.06
    27  29     0.11  -0.07   0.12    -0.02  -0.18   0.02     0.00   0.02   0.01
    28  17     0.05  -0.03   0.02    -0.03  -0.22  -0.03     0.00  -0.01   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    238.5919               246.1135               263.5918
 Red. masses --      1.2010                 1.6185                 2.6204
 Frc consts  --      0.0403                 0.0578                 0.1073
 IR Inten    --      5.2336                 0.5706                 0.7405
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.04     0.00  -0.03   0.00    -0.06  -0.02   0.18
     2   6    -0.02  -0.02   0.00     0.05  -0.02  -0.02     0.03   0.10   0.03
     3   1     0.04   0.28  -0.37    -0.02  -0.24   0.27    -0.09   0.16   0.12
     4   1     0.38  -0.10   0.13    -0.30   0.08  -0.15     0.09  -0.28   0.19
     5   1    -0.35  -0.12   0.08     0.30   0.07  -0.13    -0.31  -0.06   0.38
     6   7    -0.02  -0.02   0.00     0.07   0.01   0.01     0.02   0.06  -0.04
     7   1    -0.01  -0.02  -0.02     0.05  -0.01   0.08     0.01   0.09  -0.11
     8   1    -0.03  -0.03   0.00     0.12   0.07   0.01     0.00  -0.02  -0.04
     9   6    -0.01  -0.01   0.01     0.02   0.01  -0.03     0.02   0.05  -0.01
    10   1    -0.03  -0.01   0.02     0.06  -0.05  -0.03     0.04   0.10   0.01
    11   8     0.02   0.01   0.01    -0.05   0.02   0.02     0.01  -0.06  -0.12
    12   1     0.01   0.00  -0.02    -0.04  -0.02   0.08     0.06   0.08  -0.08
    13   8     0.00   0.00   0.04     0.01   0.04  -0.09    -0.02  -0.05  -0.04
    14   1     0.04  -0.33  -0.28     0.04  -0.37  -0.30    -0.06  -0.17   0.04
    15   6     0.03  -0.02  -0.05     0.01  -0.04  -0.03    -0.05   0.03   0.13
    16   7     0.01   0.02   0.00    -0.06   0.02   0.00    -0.03  -0.04  -0.02
    17   1     0.35   0.10   0.09     0.38   0.09   0.14     0.16   0.25   0.14
    18   1     0.02   0.01   0.00    -0.09   0.06  -0.01    -0.07   0.05  -0.04
    19   8     0.01  -0.01   0.02     0.00   0.03   0.08    -0.02   0.05   0.00
    20   6     0.00   0.03  -0.02    -0.05   0.02   0.01    -0.01  -0.07   0.05
    21   1    -0.31   0.14   0.02    -0.34   0.13   0.05    -0.32   0.14   0.29
    22   6     0.00   0.01   0.00    -0.01   0.03   0.02     0.00  -0.03   0.01
    23   1     0.02   0.03   0.01    -0.04   0.01  -0.04    -0.03  -0.09  -0.11
    24   8     0.01  -0.01   0.03     0.05   0.00   0.01     0.03   0.02  -0.10
    25   1     0.00   0.04   0.01    -0.06  -0.01   0.04    -0.01  -0.09   0.04
    26   1     0.00   0.01   0.01     0.03  -0.01  -0.04     0.06  -0.09  -0.08
    27  29    -0.01   0.00   0.00    -0.01   0.00   0.01     0.02   0.00   0.00
    28  17     0.00   0.00   0.00     0.00  -0.03   0.00     0.01  -0.01  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    268.9362               307.8857               359.7831
 Red. masses --      2.7903                 6.1878                20.7319
 Frc consts  --      0.1189                 0.3456                 1.5811
 IR Inten    --     13.7245                21.3254                65.7038
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.03  -0.15     0.01  -0.11   0.06     0.00   0.04  -0.01
     2   6    -0.05  -0.07  -0.02     0.12  -0.02  -0.04    -0.02  -0.01   0.04
     3   1     0.07  -0.11  -0.12    -0.01  -0.02   0.06     0.00   0.00   0.02
     4   1    -0.05   0.24  -0.14     0.08  -0.30   0.04    -0.06   0.14  -0.02
     5   1     0.23   0.05  -0.30    -0.12  -0.12   0.20     0.08   0.04  -0.10
     6   7    -0.04  -0.05   0.03     0.07   0.00   0.07     0.08   0.01  -0.02
     7   1    -0.02  -0.07   0.05    -0.01  -0.02   0.26     0.26  -0.02  -0.22
     8   1    -0.05  -0.01   0.03     0.20   0.18   0.07    -0.09  -0.16  -0.02
     9   6    -0.03  -0.04   0.02     0.09   0.02  -0.07    -0.04  -0.01   0.03
    10   1    -0.06  -0.06   0.00     0.14  -0.06  -0.09    -0.02  -0.05   0.08
    11   8     0.00   0.04   0.09    -0.03  -0.01   0.00     0.06   0.00  -0.02
    12   1    -0.04  -0.06   0.04    -0.01  -0.05   0.10     0.03   0.02  -0.12
    13   8     0.01   0.04   0.06     0.08   0.06  -0.18    -0.02  -0.03   0.09
    14   1    -0.09  -0.14   0.13     0.00   0.08   0.07    -0.06  -0.08   0.06
    15   6    -0.06   0.08   0.17     0.03   0.13   0.02    -0.02   0.02   0.01
    16   7     0.04  -0.06  -0.02     0.13   0.00   0.06    -0.03   0.01   0.00
    17   1     0.14   0.37   0.13     0.04   0.27  -0.06     0.00   0.14  -0.05
    18   1     0.03  -0.01  -0.04     0.26  -0.19   0.10    -0.01  -0.06   0.01
    19   8    -0.02   0.03  -0.07     0.08  -0.12  -0.15     0.06  -0.09  -0.15
    20   6     0.05  -0.09   0.05     0.14   0.02  -0.05     0.11  -0.05  -0.04
    21   1    -0.35   0.19   0.38    -0.05   0.15   0.12    -0.13   0.07   0.05
    22   6     0.03  -0.06  -0.01     0.09  -0.04  -0.07     0.09  -0.04  -0.04
    23   1     0.01  -0.10  -0.06     0.08   0.08   0.26    -0.16  -0.03   0.07
    24   8     0.01   0.02  -0.13    -0.04   0.00  -0.01    -0.15   0.03   0.06
    25   1     0.05  -0.09   0.02     0.17   0.08  -0.10     0.12  -0.08  -0.11
    26   1     0.06  -0.10  -0.06    -0.02   0.07   0.08    -0.09   0.14   0.27
    27  29     0.00   0.01   0.00    -0.18   0.00   0.07     0.01   0.34   0.04
    28  17     0.00   0.03   0.00     0.02   0.03   0.00    -0.06  -0.56  -0.05
                     19                     20                     21
                      A                      A                      A
 Frequencies --    380.3333               385.8390               458.8169
 Red. masses --      2.5480                 2.6429                 3.7641
 Frc consts  --      0.2172                 0.2318                 0.4669
 IR Inten    --      0.5632                 3.2972                 2.1043
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.14  -0.02    -0.02   0.04   0.00    -0.02   0.06  -0.02
     2   6     0.10   0.06   0.05     0.04   0.02   0.01     0.05  -0.02   0.06
     3   1    -0.14   0.33   0.07    -0.05   0.10   0.02    -0.04   0.09   0.05
     4   1    -0.15   0.18  -0.05    -0.04   0.04  -0.02    -0.13   0.22  -0.04
     5   1    -0.17   0.03  -0.18    -0.06   0.00  -0.05     0.04   0.00  -0.23
     6   7    -0.05  -0.06  -0.08    -0.02  -0.02  -0.02     0.26  -0.02  -0.17
     7   1    -0.02   0.04  -0.43    -0.03   0.01  -0.12     0.32   0.00  -0.34
     8   1    -0.26  -0.38  -0.09    -0.09  -0.11  -0.02     0.23  -0.26  -0.17
     9   6     0.11  -0.01   0.06     0.04   0.00   0.02    -0.08   0.02   0.04
    10   1     0.10   0.12  -0.05     0.04   0.04  -0.03     0.05  -0.16   0.19
    11   8    -0.06  -0.10   0.13    -0.02  -0.03   0.04     0.03   0.02  -0.05
    12   1     0.00  -0.11   0.31     0.00  -0.04   0.11     0.01   0.08  -0.17
    13   8     0.07  -0.03  -0.07     0.03   0.00  -0.03    -0.08  -0.04   0.13
    14   1     0.05   0.10  -0.05    -0.16  -0.31   0.15     0.03   0.05  -0.03
    15   6     0.03   0.05  -0.01    -0.08  -0.14   0.02     0.01   0.04   0.00
    16   7     0.01  -0.01   0.03    -0.04   0.05  -0.09    -0.14   0.00   0.08
    17   1     0.05   0.06   0.00    -0.15  -0.18  -0.01     0.08   0.14  -0.02
    18   1     0.08  -0.12   0.05    -0.22   0.36  -0.16    -0.10  -0.14   0.11
    19   8    -0.02  -0.01   0.02     0.08   0.01  -0.07     0.05  -0.04  -0.08
    20   6    -0.03   0.02  -0.02     0.11  -0.05   0.06    -0.02  -0.02  -0.04
    21   1     0.06   0.02   0.05    -0.18  -0.05  -0.17    -0.02   0.03   0.13
    22   6    -0.03  -0.01  -0.02     0.11   0.02   0.06     0.05   0.00  -0.03
    23   1     0.01   0.05   0.14    -0.04  -0.13  -0.41    -0.18   0.04   0.20
    24   8     0.02  -0.04  -0.03    -0.06   0.12   0.09    -0.03   0.02   0.04
    25   1    -0.03   0.04   0.00     0.11  -0.14  -0.02    -0.02  -0.11  -0.10
    26   1     0.00  -0.05  -0.09     0.00   0.17   0.28    -0.01   0.08   0.12
    27  29    -0.01   0.01   0.00    -0.02  -0.02  -0.01    -0.03  -0.03   0.01
    28  17     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.05   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    469.0563               534.6690               546.2390
 Red. masses --      3.7520                 1.2080                 1.3101
 Frc consts  --      0.4864                 0.2035                 0.2303
 IR Inten    --     20.0154               108.6867                89.4795
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.01     0.01  -0.03  -0.04     0.00   0.01   0.00
     2   6     0.03  -0.01   0.03    -0.02   0.00  -0.04     0.01  -0.02   0.02
     3   1    -0.02   0.05   0.03     0.03  -0.07  -0.06    -0.01   0.03   0.00
     4   1    -0.07   0.11  -0.02     0.03  -0.02  -0.02    -0.01   0.05   0.01
     5   1     0.02  -0.01  -0.12     0.04   0.01   0.02    -0.01  -0.01  -0.04
     6   7     0.14  -0.02  -0.09     0.01   0.03  -0.02     0.00  -0.03   0.02
     7   1     0.17   0.00  -0.16     0.01   0.01   0.02     0.00  -0.03   0.00
     8   1     0.15  -0.13  -0.09     0.03   0.07  -0.02    -0.01  -0.05   0.02
     9   6    -0.04   0.01   0.02     0.01   0.02   0.02    -0.01   0.01   0.00
    10   1     0.04  -0.09   0.10     0.00  -0.02  -0.08     0.00  -0.01   0.03
    11   8     0.01   0.01  -0.03    -0.04  -0.06  -0.02     0.01   0.00  -0.03
    12   1     0.00   0.05  -0.08     0.35   0.72   0.55     0.07   0.16   0.04
    13   8    -0.04  -0.02   0.06     0.01   0.00   0.04    -0.01   0.02  -0.01
    14   1    -0.05  -0.09   0.07     0.00   0.01  -0.01    -0.03  -0.07   0.08
    15   6    -0.02  -0.06   0.00     0.00   0.00  -0.01    -0.01  -0.02   0.04
    16   7     0.26  -0.01  -0.15     0.00  -0.01   0.00    -0.01   0.05   0.02
    17   1    -0.13  -0.23   0.01     0.01   0.01  -0.01    -0.03  -0.02   0.03
    18   1     0.20   0.24  -0.20    -0.01  -0.01   0.00    -0.01   0.07   0.01
    19   8    -0.09   0.06   0.11     0.00   0.00   0.01    -0.01  -0.02  -0.05
    20   6     0.05   0.04   0.06     0.00   0.00  -0.01     0.02   0.01   0.04
    21   1     0.04  -0.05  -0.23     0.01   0.00   0.01    -0.04   0.01  -0.03
    22   6    -0.08  -0.02   0.04     0.00   0.00   0.00    -0.01   0.01  -0.03
    23   1     0.34  -0.07  -0.35     0.01  -0.01   0.00    -0.04   0.03   0.00
    24   8     0.04  -0.04  -0.06    -0.01   0.01   0.00     0.05  -0.06   0.03
    25   1     0.06   0.20   0.17     0.00   0.00  -0.01     0.00   0.00   0.09
    26   1     0.01  -0.14  -0.17     0.02  -0.04   0.06    -0.35   0.55  -0.69
    27  29    -0.07   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    550.3205               559.9605               635.0937
 Red. masses --      2.8401                 3.6341                 1.3967
 Frc consts  --      0.5068                 0.6714                 0.3319
 IR Inten    --     34.1959                 9.4293                17.1302
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.05  -0.02     0.01  -0.02  -0.01     0.00  -0.02  -0.01
     2   6    -0.04   0.08  -0.13    -0.01   0.03  -0.05     0.01   0.00  -0.02
     3   1     0.05  -0.19  -0.03     0.02  -0.07  -0.02     0.01  -0.05  -0.01
     4   1     0.07  -0.24  -0.05     0.02  -0.08  -0.02     0.01  -0.05  -0.02
     5   1     0.05   0.06   0.20     0.02   0.02   0.07     0.01   0.00   0.02
     6   7     0.03   0.19  -0.13     0.02   0.07  -0.05     0.02   0.04   0.05
     7   1     0.04   0.14   0.00     0.01   0.05   0.01     0.19   0.04  -0.19
     8   1     0.10   0.29  -0.13     0.06   0.11  -0.05    -0.30  -0.10   0.04
     9   6     0.03  -0.04   0.00     0.01  -0.01   0.01     0.00   0.00  -0.01
    10   1    -0.03   0.05  -0.17    -0.01   0.02  -0.06     0.01  -0.02  -0.02
    11   8    -0.06  -0.02   0.14    -0.02  -0.01   0.05    -0.01   0.01   0.00
    12   1    -0.18  -0.45   0.08    -0.04  -0.11   0.06    -0.01  -0.01   0.01
    13   8     0.04  -0.10   0.09     0.01  -0.04   0.04     0.00   0.00   0.01
    14   1     0.00   0.03   0.01    -0.06  -0.19   0.08    -0.02  -0.08   0.05
    15   6     0.00   0.01   0.01    -0.02  -0.05   0.04     0.00  -0.03   0.03
    16   7     0.01  -0.05  -0.01    -0.06   0.26   0.10    -0.03   0.05  -0.13
    17   1     0.01   0.06  -0.02    -0.08  -0.24   0.11    -0.02  -0.05   0.02
    18   1    -0.04  -0.03  -0.02    -0.06   0.32   0.09     0.59  -0.28  -0.08
    19   8     0.01   0.03   0.00    -0.04  -0.15  -0.09    -0.01   0.02   0.01
    20   6    -0.01  -0.03  -0.02     0.04   0.12   0.13     0.01  -0.01   0.01
    21   1     0.00   0.00   0.05    -0.05   0.02  -0.24    -0.02  -0.02  -0.02
    22   6     0.00   0.02  -0.01    -0.03  -0.05   0.00     0.00   0.00   0.01
    23   1     0.05  -0.05  -0.05    -0.11   0.19   0.03    -0.38   0.16   0.40
    24   8     0.00  -0.01   0.05     0.05  -0.06  -0.15     0.00   0.01   0.00
    25   1    -0.01  -0.02  -0.01     0.03   0.09   0.16     0.00  -0.05   0.02
    26   1    -0.21   0.38  -0.31     0.23  -0.55   0.08     0.00   0.01   0.01
    27  29    -0.01   0.00   0.00     0.01   0.00   0.00     0.00  -0.01   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    658.1573               711.3945               714.5145
 Red. masses --      1.4644                 5.2555                 5.5343
 Frc consts  --      0.3737                 1.5671                 1.6647
 IR Inten    --     27.4177                14.3178                12.9217
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03   0.02     0.03  -0.09  -0.10    -0.01   0.02   0.03
     2   6     0.02   0.01   0.00     0.27   0.03  -0.09    -0.10  -0.01   0.03
     3   1    -0.02   0.11   0.04    -0.07   0.14   0.11     0.03  -0.08  -0.05
     4   1    -0.03   0.05   0.01    -0.09  -0.23  -0.22     0.04   0.07   0.07
     5   1    -0.03   0.00  -0.04    -0.11  -0.19  -0.14     0.05   0.07   0.06
     6   7    -0.05  -0.09  -0.11    -0.03  -0.10   0.14     0.03   0.06  -0.02
     7   1    -0.42  -0.08   0.42    -0.10  -0.03   0.02     0.14   0.04  -0.13
     8   1     0.58   0.25  -0.09    -0.35  -0.03   0.13    -0.05  -0.06  -0.02
     9   6     0.01   0.02   0.01     0.06   0.23  -0.01    -0.03  -0.09   0.00
    10   1     0.01   0.06   0.00     0.28   0.10  -0.21    -0.10  -0.06   0.07
    11   8    -0.01   0.00   0.00    -0.17   0.11  -0.10     0.06  -0.04   0.03
    12   1    -0.01  -0.01   0.02    -0.21  -0.12  -0.02     0.07   0.03  -0.01
    13   8    -0.01  -0.02   0.02    -0.04  -0.16   0.18     0.02   0.06  -0.07
    14   1    -0.02  -0.04   0.04    -0.02  -0.01   0.02    -0.06  -0.10   0.09
    15   6     0.00  -0.01   0.00     0.01   0.03  -0.05     0.04   0.08  -0.14
    16   7    -0.02   0.04  -0.06     0.00   0.03   0.06    -0.04   0.13   0.10
    17   1    -0.02   0.00  -0.01    -0.02   0.07  -0.09    -0.06   0.17  -0.26
    18   1     0.25  -0.14  -0.03    -0.22   0.08   0.06    -0.24   0.04   0.12
    19   8    -0.01   0.03   0.01    -0.02   0.06   0.04    -0.07   0.21   0.14
    20   6     0.03  -0.01  -0.01     0.09  -0.02  -0.02     0.27  -0.06  -0.07
    21   1    -0.02   0.00  -0.02    -0.03   0.06  -0.07    -0.10   0.16  -0.22
    22   6     0.01  -0.02   0.00     0.02  -0.08   0.03     0.07  -0.24   0.09
    23   1    -0.20   0.08   0.20     0.03  -0.03  -0.07    -0.16   0.05   0.07
    24   8    -0.02  -0.01   0.00    -0.05  -0.04  -0.03    -0.16  -0.12  -0.07
    25   1     0.03  -0.04  -0.01     0.09  -0.04  -0.07     0.29  -0.17  -0.21
    26   1    -0.02   0.02   0.01    -0.08   0.05  -0.05    -0.22   0.12  -0.10
    27  29     0.01   0.01   0.02     0.00   0.01  -0.02     0.00  -0.02  -0.01
    28  17    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    780.7956               783.1708               859.6498
 Red. masses --      4.3946                 4.3120                 2.8277
 Frc consts  --      1.5785                 1.5583                 1.2312
 IR Inten    --      4.3681                 3.5036                 9.0846
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.11  -0.09     0.00   0.02   0.01     0.06  -0.09  -0.10
     2   6    -0.08  -0.02   0.05     0.01   0.00  -0.01     0.18   0.05  -0.01
     3   1     0.10  -0.27  -0.41    -0.01   0.04   0.05    -0.10   0.20   0.27
     4   1     0.18   0.23   0.12    -0.02  -0.02  -0.01    -0.20  -0.40  -0.34
     5   1     0.15  -0.09  -0.22    -0.02   0.01   0.03    -0.19  -0.23  -0.12
     6   7     0.00   0.04  -0.02     0.00  -0.01   0.00    -0.05   0.07  -0.02
     7   1     0.04   0.00   0.01    -0.02  -0.01   0.02    -0.21   0.15  -0.01
     8   1     0.09   0.05  -0.02     0.02   0.01   0.00    -0.09   0.12  -0.03
     9   6     0.13   0.30   0.31    -0.02  -0.04  -0.04    -0.12  -0.09   0.09
    10   1     0.01  -0.11  -0.33     0.00   0.01   0.05     0.10   0.26   0.15
    11   8     0.06  -0.12   0.00    -0.01   0.02   0.00     0.11  -0.08   0.06
    12   1    -0.06  -0.18  -0.32     0.01   0.02   0.04     0.08   0.19  -0.24
    13   8    -0.12  -0.01  -0.12     0.02   0.00   0.02    -0.12   0.10  -0.01
    14   1     0.02   0.02  -0.06     0.12   0.17  -0.46    -0.02  -0.02   0.05
    15   6     0.00   0.01  -0.01    -0.01   0.08  -0.10     0.01   0.01  -0.02
    16   7     0.00  -0.01  -0.01     0.00  -0.06  -0.02    -0.01  -0.01   0.00
    17   1     0.02  -0.03   0.03     0.18  -0.22   0.20    -0.03   0.06  -0.08
    18   1     0.03  -0.02  -0.01     0.10  -0.06  -0.02    -0.02  -0.02   0.00
    19   8    -0.01   0.00  -0.02    -0.11  -0.04  -0.14    -0.02  -0.02   0.00
    20   6    -0.02   0.01   0.01    -0.10   0.03   0.04     0.03  -0.01   0.00
    21   1     0.02   0.00  -0.03     0.16   0.01  -0.20    -0.03   0.04  -0.03
    22   6     0.02  -0.03   0.05     0.12  -0.20   0.36    -0.02   0.02   0.01
    23   1     0.00   0.01   0.01     0.06   0.00   0.01    -0.04  -0.03   0.01
    24   8     0.01   0.02   0.00     0.07   0.13  -0.02     0.02   0.02   0.01
    25   1     0.00   0.01  -0.04     0.00   0.04  -0.34     0.02  -0.04   0.04
    26   1     0.00   0.01  -0.04    -0.04   0.08  -0.35     0.02  -0.04  -0.03
    27  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    863.9431               965.4624               966.1360
 Red. masses --      2.8327                 2.3458                 2.3754
 Frc consts  --      1.2457                 1.2883                 1.3064
 IR Inten    --      4.9137                21.7340                13.9424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02   0.02     0.02  -0.15  -0.01     0.01  -0.08  -0.01
     2   6    -0.03  -0.01   0.00    -0.01  -0.02   0.18    -0.01  -0.01   0.09
     3   1     0.02  -0.04  -0.05    -0.04   0.16  -0.05    -0.02   0.08  -0.03
     4   1     0.04   0.07   0.06    -0.10   0.23   0.03    -0.05   0.12   0.02
     5   1     0.04   0.04   0.02    -0.07  -0.40  -0.48    -0.03  -0.21  -0.25
     6   7     0.01  -0.01   0.00    -0.06   0.12  -0.04    -0.03   0.06  -0.02
     7   1     0.04  -0.03   0.00    -0.05   0.14  -0.09    -0.02   0.08  -0.05
     8   1     0.02  -0.02   0.00     0.16  -0.03  -0.04     0.08  -0.02  -0.02
     9   6     0.02   0.02  -0.02     0.03   0.00  -0.06     0.02   0.00  -0.03
    10   1    -0.02  -0.05  -0.03    -0.08   0.10   0.35    -0.04   0.05   0.18
    11   8    -0.02   0.01  -0.01    -0.04   0.05  -0.04    -0.02   0.02  -0.02
    12   1    -0.01  -0.03   0.04    -0.01  -0.04   0.12     0.00  -0.02   0.06
    13   8     0.02  -0.02   0.00     0.07  -0.03   0.00     0.04  -0.02   0.00
    14   1    -0.11  -0.12   0.30    -0.02  -0.08  -0.01     0.04   0.15   0.03
    15   6     0.06   0.07  -0.12     0.01   0.07  -0.02    -0.02  -0.14   0.05
    16   7    -0.05  -0.07  -0.01    -0.04  -0.06  -0.01     0.07   0.13   0.01
    17   1    -0.18   0.31  -0.43    -0.05  -0.11   0.04     0.10   0.21  -0.08
    18   1    -0.08  -0.10   0.00     0.09   0.00  -0.03    -0.17  -0.01   0.05
    19   8    -0.12  -0.11   0.01     0.04   0.02   0.00    -0.07  -0.03   0.01
    20   6     0.17  -0.06   0.01    -0.01   0.03   0.09     0.02  -0.05  -0.17
    21   1    -0.18   0.20  -0.17    -0.02   0.15  -0.29     0.04  -0.28   0.55
    22   6    -0.12   0.11   0.06     0.02  -0.01  -0.03    -0.03   0.01   0.05
    23   1    -0.23  -0.16   0.02    -0.03  -0.08  -0.03     0.05   0.16   0.07
    24   8     0.11   0.10   0.05    -0.02  -0.03  -0.01     0.04   0.05   0.02
    25   1     0.08  -0.22   0.23    -0.04   0.00   0.19     0.08   0.00  -0.36
    26   1     0.09  -0.23  -0.19    -0.01   0.04   0.06     0.01  -0.07  -0.11
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1069.3495              1072.2896              1092.7836
 Red. masses --      1.6012                 1.6969                 1.3482
 Frc consts  --      1.0788                 1.1496                 0.9486
 IR Inten    --      0.4895                 0.5373                24.5766
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.05   0.03   0.15     0.03   0.01  -0.02
     2   6     0.00  -0.01  -0.01     0.03  -0.13  -0.11    -0.04   0.00   0.00
     3   1     0.00   0.04   0.02    -0.01   0.38   0.11    -0.02   0.08   0.13
     4   1    -0.01   0.02   0.01    -0.09   0.38   0.17    -0.06  -0.12  -0.11
     5   1    -0.01  -0.02  -0.02    -0.05  -0.22  -0.30    -0.07  -0.01   0.03
     6   7     0.00   0.00   0.00    -0.03   0.04  -0.04     0.00  -0.01   0.01
     7   1     0.04  -0.03   0.01     0.27  -0.18   0.13     0.18  -0.10   0.00
     8   1    -0.02   0.03   0.00    -0.33   0.42  -0.05     0.10  -0.02   0.01
     9   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.01   0.02   0.01
    10   1     0.00   0.01  -0.01     0.02  -0.03  -0.19    -0.09   0.11   0.09
    11   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.03  -0.04     0.00  -0.02   0.02
    13   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.00  -0.01  -0.01
    14   1    -0.04  -0.36   0.25     0.00   0.03  -0.01    -0.06  -0.08   0.31
    15   6     0.06   0.00   0.13     0.00   0.00  -0.01     0.06  -0.04  -0.05
    16   7    -0.03  -0.04  -0.03     0.00   0.01   0.00    -0.01   0.03   0.01
    17   1    -0.14  -0.27   0.17     0.01   0.04  -0.03    -0.13   0.25  -0.35
    18   1    -0.32  -0.41   0.05     0.05   0.04  -0.01     0.26   0.05   0.00
    19   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
    20   6     0.02   0.09  -0.13     0.00  -0.01   0.01    -0.11  -0.02   0.00
    21   1    -0.08   0.16  -0.34     0.00  -0.02   0.04    -0.16   0.05   0.09
    22   6     0.00  -0.01   0.02     0.00   0.00   0.00     0.03  -0.04   0.04
    23   1     0.35   0.24   0.09    -0.01  -0.01  -0.01     0.42   0.22  -0.07
    24   8     0.00   0.02   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    25   1    -0.02  -0.08  -0.11    -0.01   0.00   0.02    -0.23  -0.22   0.28
    26   1     0.00  -0.03  -0.03     0.00   0.00   0.00     0.00   0.05   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1097.1672              1166.6606              1176.9109
 Red. masses --      1.3644                 1.4879                 1.4949
 Frc consts  --      0.9677                 1.1932                 1.2200
 IR Inten    --      8.4204               216.2383               101.6200
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.03  -0.03    -0.01   0.01   0.00    -0.02   0.04   0.00
     2   6    -0.11  -0.01  -0.02     0.03  -0.01   0.00     0.09  -0.07   0.01
     3   1    -0.06   0.23   0.32     0.01  -0.03  -0.02     0.02  -0.07  -0.03
     4   1    -0.17  -0.27  -0.26     0.03   0.00   0.02     0.07  -0.05   0.03
     5   1    -0.18  -0.06   0.05     0.02   0.03   0.02     0.06   0.10   0.08
     6   7     0.00  -0.02   0.02    -0.03   0.01   0.00    -0.13   0.07   0.02
     7   1     0.44  -0.25   0.00     0.10  -0.03  -0.06     0.44  -0.12  -0.25
     8   1     0.19   0.00   0.02     0.16  -0.06   0.00     0.62  -0.23   0.02
     9   6     0.04   0.05   0.03     0.00  -0.01   0.00    -0.01  -0.03   0.01
    10   1    -0.22   0.27   0.22     0.05  -0.02  -0.08     0.16  -0.10  -0.30
    11   8    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.01  -0.01
    12   1     0.00  -0.05   0.05    -0.01   0.03  -0.03    -0.04   0.12  -0.15
    13   8     0.01  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    14   1     0.03   0.04  -0.14     0.02   0.05  -0.06     0.00  -0.01   0.00
    15   6    -0.03   0.01   0.02    -0.02  -0.03   0.02     0.00   0.01  -0.01
    16   7     0.00  -0.01   0.00    -0.13  -0.06   0.03     0.03   0.02  -0.01
    17   1     0.06  -0.09   0.14     0.07   0.02   0.05    -0.01  -0.01   0.00
    18   1    -0.08  -0.01   0.00     0.63   0.19  -0.06    -0.16  -0.05   0.02
    19   8    -0.01   0.00   0.01    -0.01   0.00   0.01     0.00   0.00   0.00
    20   6     0.05   0.00   0.00     0.10   0.05  -0.02    -0.02  -0.02   0.01
    21   1     0.07  -0.03  -0.02     0.06  -0.07   0.07    -0.01   0.02  -0.02
    22   6    -0.02   0.02  -0.02    -0.02   0.03  -0.01     0.00   0.00   0.00
    23   1    -0.17  -0.09   0.02     0.44   0.06  -0.28    -0.12  -0.01   0.08
    24   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    25   1     0.10   0.09  -0.12     0.17   0.03  -0.31    -0.04  -0.02   0.07
    26   1     0.00  -0.02  -0.01    -0.02  -0.12  -0.09     0.01   0.04   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1191.5455              1192.6053              1236.5792
 Red. masses --      1.9999                 1.9183                 1.3620
 Frc consts  --      1.6730                 1.6075                 1.2271
 IR Inten    --     19.0672                20.1620               124.5469
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00    -0.03  -0.10   0.04    -0.01   0.00   0.00
     2   6     0.00  -0.02   0.01    -0.02   0.21  -0.06     0.03   0.00  -0.01
     3   1     0.00   0.00   0.02     0.02   0.01  -0.28     0.00  -0.01  -0.04
     4   1     0.00  -0.03  -0.01     0.00   0.30   0.17     0.01   0.03   0.03
     5   1     0.00   0.02   0.03     0.07  -0.20  -0.31     0.03   0.03   0.02
     6   7    -0.01   0.01   0.00     0.03  -0.08   0.05    -0.03   0.00   0.01
     7   1    -0.02   0.02  -0.01     0.36  -0.24   0.02     0.10  -0.05  -0.04
     8   1     0.01   0.00   0.00     0.20  -0.07   0.05     0.09  -0.02   0.01
     9   6     0.00   0.00   0.00    -0.03  -0.05  -0.05    -0.02   0.04  -0.06
    10   1     0.01  -0.04   0.02    -0.03   0.49  -0.31     0.03  -0.09   0.09
    11   8     0.00   0.00   0.00     0.01  -0.02   0.04     0.08  -0.02  -0.03
    12   1     0.00   0.00   0.00     0.01   0.05  -0.05     0.18  -0.57   0.71
    13   8     0.00   0.00   0.00    -0.01   0.02   0.01    -0.09   0.04   0.02
    14   1    -0.02   0.07   0.29     0.00   0.00   0.02     0.00   0.00  -0.01
    15   6     0.04  -0.11  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    16   7    -0.04  -0.09  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1     0.01   0.26  -0.25     0.00   0.02  -0.02     0.00  -0.01   0.01
    18   1    -0.16  -0.06  -0.03    -0.03  -0.01   0.00     0.01   0.00   0.00
    19   8     0.01   0.02  -0.02     0.00   0.00   0.00    -0.02  -0.01   0.01
    20   6     0.02   0.23   0.00     0.00   0.02   0.00     0.01   0.00   0.00
    21   1    -0.09  -0.11   0.35    -0.01  -0.01   0.02     0.01   0.00   0.00
    22   6     0.03  -0.04   0.06     0.00   0.00   0.01     0.00  -0.01  -0.01
    23   1    -0.33  -0.23   0.01    -0.04  -0.02   0.01     0.01   0.01  -0.01
    24   8    -0.01  -0.03  -0.03     0.00   0.00   0.00     0.02   0.00  -0.01
    25   1     0.05   0.57   0.17     0.00   0.04   0.02     0.00   0.02   0.02
    26   1    -0.01   0.05   0.03     0.00   0.00   0.00     0.04   0.18   0.14
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1239.7130              1307.2801              1311.6472
 Red. masses --      1.3413                 1.3381                 1.2898
 Frc consts  --      1.2145                 1.3474                 1.3074
 IR Inten    --    114.0611                 4.4564                 2.3488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.01    -0.09   0.01  -0.04
     2   6    -0.01   0.00   0.00    -0.01   0.00  -0.01     0.09  -0.01   0.05
     3   1     0.00   0.00   0.01     0.00   0.04   0.02     0.00  -0.26  -0.16
     4   1     0.00  -0.01  -0.01    -0.02   0.00  -0.01     0.16  -0.03   0.10
     5   1    -0.01  -0.01  -0.01    -0.02  -0.03  -0.02     0.13   0.18   0.11
     6   7     0.01   0.00   0.00     0.00   0.00   0.01    -0.03  -0.02  -0.05
     7   1    -0.03   0.01   0.01    -0.05   0.04  -0.02     0.37  -0.29   0.12
     8   1    -0.03   0.01   0.00     0.04  -0.06   0.01    -0.23   0.40  -0.06
     9   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    10   1    -0.01   0.03  -0.02     0.01  -0.04  -0.07    -0.05   0.26   0.49
    11   8    -0.02   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1    -0.04   0.14  -0.17     0.00   0.00   0.00    -0.01   0.06  -0.05
    13   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    14   1     0.00  -0.01  -0.02    -0.01  -0.23   0.22     0.00  -0.03   0.03
    15   6    -0.01   0.01   0.00     0.09   0.01   0.04     0.01   0.00   0.01
    16   7    -0.02   0.00   0.01     0.04   0.00   0.06     0.01   0.00   0.01
    17   1     0.00  -0.03   0.03    -0.17  -0.06  -0.09    -0.02  -0.01  -0.01
    18   1     0.06   0.01   0.00     0.26   0.40  -0.04     0.03   0.05   0.00
    19   8    -0.09  -0.03   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.03   0.00  -0.01    -0.10  -0.02  -0.06    -0.01   0.00  -0.01
    21   1     0.02  -0.02   0.02    -0.13   0.16  -0.17    -0.02   0.02  -0.02
    22   6    -0.01  -0.05  -0.04     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1     0.07   0.03  -0.04    -0.37  -0.30  -0.06    -0.06  -0.04   0.00
    24   8     0.08   0.01  -0.03     0.01   0.00   0.00     0.00   0.00   0.00
    25   1     0.02   0.10   0.07     0.05   0.14  -0.50     0.01   0.01  -0.07
    26   1     0.16   0.73   0.58     0.01   0.05   0.02     0.00   0.01   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1371.9314              1374.3853              1417.5217
 Red. masses --      1.8643                 1.8305                 1.4999
 Frc consts  --      2.0674                 2.0372                 1.7757
 IR Inten    --    185.8337               155.9246               105.4482
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.02    -0.02  -0.01   0.03     0.02  -0.01  -0.01
     2   6     0.01  -0.02  -0.10     0.01  -0.02  -0.11    -0.01   0.07   0.05
     3   1    -0.02   0.06  -0.04    -0.01   0.06  -0.05     0.00   0.02   0.04
     4   1     0.02   0.11   0.08     0.01   0.11   0.08    -0.04  -0.01  -0.06
     5   1     0.08   0.03  -0.01     0.07   0.02  -0.02    -0.05  -0.03   0.02
     6   7    -0.02   0.01   0.03    -0.01   0.01   0.04    -0.02  -0.02  -0.02
     7   1    -0.09   0.10  -0.11    -0.11   0.12  -0.11     0.14  -0.13   0.05
     8   1     0.17  -0.17   0.04     0.17  -0.18   0.04    -0.07   0.12  -0.02
     9   6     0.00   0.10  -0.08     0.00   0.09  -0.08    -0.01   0.02  -0.05
    10   1    -0.09  -0.08   0.51    -0.09  -0.06   0.50     0.12  -0.44  -0.04
    11   8     0.02  -0.06   0.07     0.02  -0.05   0.06     0.01  -0.02   0.03
    12   1    -0.01   0.13  -0.20    -0.01   0.13  -0.19    -0.01   0.05  -0.07
    13   8     0.00  -0.01   0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    14   1    -0.02  -0.06  -0.05     0.01   0.06   0.06     0.00  -0.04   0.06
    15   6    -0.03   0.02   0.02     0.03  -0.02  -0.03     0.04   0.01  -0.02
    16   7    -0.01   0.00   0.04     0.01   0.00  -0.04    -0.04   0.02  -0.02
    17   1     0.02  -0.09   0.12    -0.02   0.09  -0.12    -0.07  -0.01  -0.07
    18   1     0.17   0.15   0.00    -0.17  -0.16   0.00    -0.09  -0.14   0.01
    19   8     0.00   0.01   0.00     0.01  -0.01   0.00     0.00   0.01   0.00
    20   6     0.02  -0.01  -0.12    -0.02   0.00   0.12    -0.02  -0.10   0.07
    21   1     0.09  -0.04  -0.01    -0.09   0.04   0.02    -0.06   0.06   0.01
    22   6     0.00  -0.10  -0.04     0.00   0.09   0.04    -0.01  -0.06  -0.06
    23   1    -0.10  -0.12  -0.09     0.12   0.14   0.09     0.20   0.18   0.03
    24   8     0.02   0.06   0.04    -0.01  -0.06  -0.04     0.01   0.04   0.04
    25   1    -0.12   0.16   0.53     0.13  -0.13  -0.54     0.20   0.69  -0.11
    26   1     0.00  -0.14  -0.13     0.00   0.14   0.13     0.00  -0.10  -0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1419.9188              1475.5094              1478.7837
 Red. masses --      1.4943                 1.4326                 1.3662
 Frc consts  --      1.7751                 1.8376                 1.7603
 IR Inten    --     97.1619                34.0687                38.0083
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.02     0.00  -0.06  -0.09     0.00   0.03   0.04
     2   6     0.02  -0.10  -0.06     0.00  -0.05   0.07     0.00   0.02  -0.03
     3   1    -0.01  -0.03  -0.06    -0.16   0.21   0.37     0.08  -0.12  -0.18
     4   1     0.07   0.01   0.09     0.15   0.39   0.15    -0.07  -0.20  -0.08
     5   1     0.08   0.05  -0.02     0.01   0.18   0.43    -0.01  -0.09  -0.22
     6   7     0.04   0.02   0.02     0.01   0.01  -0.01     0.00   0.00   0.00
     7   1    -0.20   0.18  -0.07    -0.02   0.01   0.02     0.00   0.00  -0.01
     8   1     0.09  -0.17   0.02    -0.03   0.02  -0.01     0.01  -0.01   0.00
     9   6     0.01  -0.04   0.07    -0.01   0.04  -0.08     0.00  -0.02   0.04
    10   1    -0.18   0.69   0.02    -0.01   0.26  -0.28     0.00  -0.10   0.11
    11   8    -0.01   0.03  -0.04     0.02  -0.03   0.03    -0.01   0.01  -0.01
    12   1     0.01  -0.08   0.12     0.00   0.02  -0.07     0.00  -0.01   0.04
    13   8    -0.01   0.00  -0.01    -0.01   0.00   0.01     0.01   0.00  -0.01
    14   1     0.00  -0.02   0.03    -0.09  -0.07   0.20    -0.19  -0.16   0.42
    15   6     0.02   0.01  -0.01     0.00   0.02  -0.05     0.01   0.05  -0.10
    16   7    -0.02   0.02  -0.01     0.01   0.00   0.00     0.01  -0.01   0.00
    17   1    -0.05  -0.01  -0.05     0.06  -0.18   0.12     0.12  -0.38   0.25
    18   1    -0.05  -0.09   0.01    -0.01   0.00   0.00    -0.01  -0.01   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.00   0.01
    20   6    -0.01  -0.06   0.04     0.00   0.03   0.02     0.00   0.04   0.04
    21   1    -0.04   0.04   0.00     0.00  -0.04   0.23     0.01  -0.08   0.48
    22   6     0.00  -0.04  -0.04    -0.01  -0.03  -0.04    -0.01  -0.05  -0.06
    23   1     0.12   0.11   0.01    -0.01  -0.01   0.01    -0.01  -0.01   0.01
    24   8     0.01   0.03   0.02     0.01   0.02   0.01     0.01   0.03   0.03
    25   1     0.12   0.46  -0.05    -0.01  -0.14  -0.09    -0.01  -0.23  -0.16
    26   1     0.00  -0.08  -0.07     0.00  -0.02  -0.03     0.00  -0.04  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1501.7344              1509.1127              1551.8395
 Red. masses --      1.8398                 2.0186                 1.0601
 Frc consts  --      2.4446                 2.7086                 1.5042
 IR Inten    --     64.1175               122.6919                14.1128
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.10  -0.03     0.00   0.02   0.01    -0.03   0.00   0.00
     2   6     0.00   0.08  -0.09     0.00  -0.01   0.02    -0.02   0.00   0.02
     3   1    -0.16   0.54   0.07     0.03  -0.10  -0.03    -0.11   0.27   0.11
     4   1     0.02   0.29   0.10     0.00  -0.09  -0.02     0.28  -0.36   0.07
     5   1     0.32   0.22   0.28    -0.04  -0.04  -0.08     0.40   0.09  -0.29
     6   7    -0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.04  -0.01  -0.08    -0.01   0.00   0.02     0.00  -0.01   0.04
     8   1     0.07   0.01   0.01    -0.01  -0.01   0.00    -0.03  -0.01   0.00
     9   6     0.02  -0.10   0.15     0.00   0.02  -0.03     0.00   0.01  -0.02
    10   1     0.03  -0.36   0.33    -0.01   0.06  -0.06     0.00  -0.01  -0.08
    11   8    -0.03   0.06  -0.06     0.01  -0.01   0.01     0.00  -0.01   0.01
    12   1    -0.02  -0.05   0.09     0.00   0.01  -0.01     0.00   0.01   0.00
    13   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.09  -0.01     0.18   0.53  -0.15    -0.10  -0.20   0.15
    15   6     0.00  -0.01   0.00     0.01  -0.09   0.04    -0.03   0.00   0.00
    16   7     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.00   0.21  -0.14     0.25   0.31  -0.01
    18   1    -0.01   0.00   0.00    -0.06   0.03  -0.01    -0.03   0.01   0.00
    19   8     0.00   0.00   0.00    -0.02   0.01   0.02     0.00   0.00   0.00
    20   6     0.00   0.02   0.01     0.00   0.10   0.07    -0.02   0.01   0.02
    21   1    -0.08   0.03  -0.02    -0.34   0.17  -0.30     0.34  -0.14  -0.21
    22   6    -0.01  -0.03  -0.03    -0.02  -0.16  -0.15     0.00  -0.02  -0.02
    23   1    -0.01   0.00   0.01    -0.04   0.00   0.08     0.00   0.01   0.03
    24   8     0.01   0.02   0.01     0.03   0.08   0.06     0.00   0.01   0.01
    25   1    -0.01  -0.09  -0.05    -0.03  -0.40  -0.22     0.00  -0.01  -0.07
    26   1     0.00  -0.02  -0.02     0.02  -0.08  -0.08     0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1552.9650              1562.5492              1564.5227
 Red. masses --      1.0657                 1.0968                 1.1195
 Frc consts  --      1.5143                 1.5777                 1.6146
 IR Inten    --      1.8957                37.3276                40.1620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00   0.00    -0.01   0.02  -0.03     0.00  -0.01   0.02
     2   6     0.02   0.00  -0.02     0.00   0.03  -0.04     0.00  -0.02   0.03
     3   1     0.10  -0.19  -0.15    -0.06  -0.32   0.50     0.02   0.22  -0.28
     4   1    -0.28   0.30  -0.09     0.40   0.11   0.25    -0.21  -0.10  -0.14
     5   1    -0.31  -0.05   0.27    -0.23  -0.18  -0.20     0.18   0.12   0.09
     6   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     7   1     0.00   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.02   0.00     0.03  -0.03   0.00    -0.02   0.02   0.00
     9   6     0.00  -0.01   0.02     0.01  -0.02   0.03     0.00   0.02  -0.02
    10   1     0.00   0.02   0.07     0.00  -0.09   0.09     0.00   0.05  -0.06
    11   8     0.00   0.01  -0.01    -0.01   0.01  -0.01     0.00  -0.01   0.01
    12   1     0.00  -0.01   0.01     0.00  -0.01   0.03     0.00   0.01  -0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.12  -0.17   0.22    -0.04   0.24   0.25    -0.04   0.45   0.39
    15   6    -0.03   0.00   0.00    -0.01  -0.02  -0.02     0.00  -0.03  -0.03
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.34   0.35   0.02     0.25  -0.02   0.16     0.36  -0.10   0.27
    18   1    -0.03   0.02  -0.01     0.01   0.02   0.00     0.03   0.02   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.01   0.02     0.00  -0.02  -0.02     0.00  -0.04  -0.04
    21   1     0.36  -0.14  -0.28    -0.11   0.07  -0.15    -0.26   0.15  -0.21
    22   6     0.00  -0.02  -0.02     0.01   0.02   0.01     0.01   0.04   0.03
    23   1     0.00   0.02   0.04     0.00   0.01   0.00     0.01   0.01   0.00
    24   8     0.00   0.01   0.01     0.00  -0.01  -0.01    -0.01  -0.02  -0.01
    25   1     0.00  -0.01  -0.08     0.00   0.07   0.04     0.00   0.12   0.08
    26   1     0.01  -0.02   0.00     0.00   0.01   0.01     0.00   0.02   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1720.4633              1724.9695              1854.5692
 Red. masses --      1.0950                 1.0909                 9.4218
 Frc consts  --      1.9096                 1.9124                19.0927
 IR Inten    --     61.6620                56.8704               629.7712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02   0.00  -0.01    -0.01   0.00   0.01
     3   1     0.00   0.00   0.00     0.00   0.00  -0.03    -0.01   0.03   0.00
     4   1     0.00   0.00   0.00    -0.02   0.04  -0.01     0.00  -0.01   0.00
     5   1     0.00   0.00   0.00    -0.01   0.01   0.04     0.02   0.01   0.01
     6   7     0.00   0.00   0.00    -0.01   0.06  -0.04     0.00   0.00   0.00
     7   1     0.00   0.00  -0.01     0.06  -0.25   0.67     0.02   0.00   0.00
     8   1     0.00   0.01   0.00    -0.17  -0.66  -0.03    -0.03   0.01   0.00
     9   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.16  -0.05  -0.05
    10   1     0.00   0.00   0.00     0.02  -0.02   0.05    -0.01  -0.01   0.04
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.02   0.07  -0.09
    13   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.09   0.03   0.03
    14   1     0.00  -0.01  -0.03     0.00   0.00   0.00     0.02   0.00  -0.05
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    16   7    -0.01  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00  -0.01
    17   1    -0.03  -0.04   0.00     0.00   0.00   0.00    -0.04   0.03  -0.03
    18   1    -0.16   0.66  -0.16     0.00   0.01   0.00    -0.02  -0.16   0.03
    19   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.37  -0.10   0.14
    20   6     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.05   0.02   0.03
    21   1     0.00   0.00   0.04     0.00   0.00   0.00     0.00  -0.01   0.02
    22   6     0.02   0.01   0.00     0.00   0.00   0.00     0.64   0.19  -0.21
    23   1     0.09   0.36   0.60     0.00   0.00   0.01     0.00  -0.06  -0.11
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02   0.02
    25   1     0.01   0.02   0.05     0.00   0.00   0.00    -0.05   0.06   0.16
    26   1     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.07  -0.35  -0.27
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1879.6718              3146.3548              3147.6259
 Red. masses --      9.7261                 1.0841                 1.0641
 Frc consts  --     20.2466                 6.3233                 6.2115
 IR Inten    --    309.4560                10.8728                 9.1973
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.01   0.01   0.01     0.00   0.00   0.00
     2   6    -0.05  -0.01   0.04    -0.08  -0.02  -0.01     0.00   0.00   0.00
     3   1     0.02  -0.03  -0.05    -0.20  -0.04  -0.04     0.00   0.00   0.00
     4   1    -0.04  -0.04  -0.02     0.05   0.02  -0.08     0.00   0.00  -0.01
     5   1    -0.01   0.01   0.01     0.04  -0.08   0.03     0.00  -0.01   0.00
     6   7     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.01   0.03  -0.11     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1    -0.01   0.16  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.65  -0.23  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.05  -0.02   0.17     0.93   0.21   0.17    -0.03  -0.01  -0.01
    11   8    -0.06   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.07   0.26  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.38   0.13   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.02   0.03    -0.01   0.00   0.00    -0.43   0.08  -0.13
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.03
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.01   0.01     0.01  -0.01  -0.01     0.18  -0.17  -0.26
    18   1    -0.02   0.07  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.09   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.06   0.01  -0.02
    21   1     0.02  -0.01   0.00     0.00   0.01   0.00     0.16   0.31   0.07
    22   6    -0.16  -0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01   0.03   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    24   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01  -0.01  -0.04     0.02   0.00   0.01     0.69  -0.15   0.18
    26   1     0.02   0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3148.5970              3148.9228              3230.7187
 Red. masses --      1.0377                 1.0567                 1.1041
 Frc consts  --      6.0611                 6.1735                 6.7896
 IR Inten    --      3.2853                 3.2042                 4.9173
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03  -0.03     0.00   0.00   0.00     0.02   0.06  -0.07
     2   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.53   0.11   0.12     0.01   0.00   0.00    -0.12  -0.01  -0.04
     4   1    -0.29  -0.16   0.49     0.00   0.00   0.01    -0.37  -0.18   0.60
     5   1    -0.23   0.44  -0.21     0.00   0.01   0.00     0.29  -0.55   0.24
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.21   0.05   0.04     0.00   0.00   0.00    -0.02  -0.01   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.38  -0.07   0.12     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.02  -0.03     0.00   0.00   0.00
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01  -0.01    -0.23   0.21   0.34     0.00   0.00   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.05   0.01  -0.01     0.00   0.00   0.00
    21   1     0.01   0.01   0.00    -0.20  -0.39  -0.09     0.00   0.01   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.62  -0.13   0.16     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3232.1272              3238.1646              3238.1932
 Red. masses --      1.1039                 1.1055                 1.1060
 Frc consts  --      6.7948                 6.8299                 6.8328
 IR Inten    --      5.2152                 2.8532                 0.3177
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.09   0.01  -0.01     0.03   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.72   0.16   0.17    -0.24  -0.05  -0.06
     4   1     0.00   0.00  -0.01     0.14   0.08  -0.26    -0.05  -0.03   0.08
     5   1     0.00   0.01   0.00     0.19  -0.39   0.18    -0.06   0.13  -0.06
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.08   0.02   0.02    -0.03  -0.01  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.08  -0.03   0.02     0.23  -0.04   0.07     0.70  -0.13   0.22
    15   6    -0.01  -0.08  -0.05    -0.03   0.00   0.00    -0.09   0.01   0.01
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.33   0.29   0.48     0.07  -0.07  -0.12     0.22  -0.22  -0.35
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    21   1     0.34   0.66   0.13     0.04   0.09   0.02     0.13   0.28   0.06
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01   0.00   0.00     0.03  -0.01   0.01     0.08  -0.02   0.03
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3598.9805              3612.7413              3676.7417
 Red. masses --      1.0544                 1.0533                 1.0927
 Frc consts  --      8.0466                 8.1001                 8.7032
 IR Inten    --     41.9987                43.7939                52.0483
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.02  -0.05   0.02     0.00   0.00   0.00    -0.02  -0.03  -0.07
     7   1     0.36   0.69   0.27     0.01   0.01   0.01     0.26   0.47   0.16
     8   1     0.00  -0.01  -0.56     0.00   0.00  -0.01    -0.02   0.00   0.83
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   7     0.00   0.00   0.00     0.02  -0.05  -0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01     0.04   0.12   0.64     0.00   0.00  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01  -0.01   0.01    -0.32   0.58  -0.36     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3683.6728              3951.7814              3956.9892
 Red. masses --      1.0940                 1.0674                 1.0673
 Frc consts  --      8.7463                 9.8209                 9.8463
 IR Inten    --     57.2262               170.6461               138.6098
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.02
    12   1     0.00   0.00   0.00     0.04  -0.01  -0.01     0.92  -0.24  -0.31
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   7    -0.02   0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.02   0.16   0.74     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.29  -0.51   0.29     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00    -0.06  -0.01   0.02     0.00   0.00   0.00
    25   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.92   0.19  -0.34    -0.04  -0.01   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  7 and mass  14.00307
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  8 and mass  15.99491
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3206.104333975.290525411.83601
           X            0.99870  -0.02609  -0.04373
           Y            0.02628   0.99965   0.00386
           Z            0.04362  -0.00500   0.99904
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02702     0.02179     0.01600
 Rotational constants (GHZ):           0.56291     0.45399     0.33348
 Zero-point vibrational energy     610100.8 (Joules/Mol)
                                  145.81759 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     34.50    46.84    85.65    90.38   126.92
          (Kelvin)            147.01   156.79   195.03   225.55   228.65
                              301.37   326.47   343.28   354.10   379.25
                              386.94   442.98   517.65   547.21   555.14
                              660.13   674.87   769.27   785.92   791.79
                              805.66   913.76   946.94  1023.54  1028.03
                             1123.39  1126.81  1236.84  1243.02  1389.08
                             1390.05  1538.55  1542.78  1572.27  1578.58
                             1678.56  1693.31  1714.37  1715.89  1779.16
                             1783.67  1880.88  1887.17  1973.90  1977.43
                             2039.49  2042.94  2122.93  2127.64  2160.66
                             2171.27  2232.75  2234.37  2248.16  2251.00
                             2475.36  2481.84  2668.31  2704.43  4526.90
                             4528.73  4530.12  4530.59  4648.28  4650.30
                             4658.99  4659.03  5178.12  5197.92  5290.00
                             5299.98  5685.72  5693.22
 
 Zero-point correction=                           0.232375 (Hartree/Particle)
 Thermal correction to Energy=                    0.249564
 Thermal correction to Enthalpy=                  0.250508
 Thermal correction to Gibbs Free Energy=         0.184939
 Sum of electronic and zero-point Energies=          -2747.258947
 Sum of electronic and thermal Energies=             -2747.241758
 Sum of electronic and thermal Enthalpies=           -2747.240814
 Sum of electronic and thermal Free Energies=        -2747.306383
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.604             60.111            138.001
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.600
 Vibrational            154.826             54.149             61.279
 Vibration     1          0.593              1.985              6.274
 Vibration     2          0.594              1.983              5.667
 Vibration     3          0.597              1.974              4.473
 Vibration     4          0.597              1.972              4.367
 Vibration     5          0.601              1.957              3.699
 Vibration     6          0.604              1.947              3.412
 Vibration     7          0.606              1.942              3.287
 Vibration     8          0.613              1.918              2.866
 Vibration     9          0.620              1.895              2.588
 Vibration    10          0.621              1.893              2.563
 Vibration    11          0.642              1.826              2.048
 Vibration    12          0.651              1.800              1.903
 Vibration    13          0.657              1.781              1.813
 Vibration    14          0.661              1.769              1.758
 Vibration    15          0.670              1.740              1.638
 Vibration    16          0.673              1.730              1.603
 Vibration    17          0.698              1.659              1.374
 Vibration    18          0.734              1.555              1.123
 Vibration    19          0.750              1.512              1.038
 Vibration    20          0.755              1.500              1.016
 Vibration    21          0.817              1.341              0.770
 Vibration    22          0.826              1.319              0.740
 Vibration    23          0.890              1.173              0.577
 Vibration    24          0.901              1.148              0.552
 Vibration    25          0.906              1.139              0.544
 Vibration    26          0.916              1.118              0.524
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.859397D-85        -85.065806       -195.871257
 Total V=0       0.659324D+22         21.819099         50.240332
 Vib (Bot)       0.801987-100       -100.095832       -230.479172
 Vib (Bot)    1  0.863631D+01          0.936328          2.155976
 Vib (Bot)    2  0.635933D+01          0.803411          1.849923
 Vib (Bot)    3  0.346914D+01          0.540222          1.243907
 Vib (Bot)    4  0.328642D+01          0.516723          1.189799
 Vib (Bot)    5  0.233153D+01          0.367641          0.846525
 Vib (Bot)    6  0.200766D+01          0.302690          0.696970
 Vib (Bot)    7  0.187983D+01          0.274118          0.631180
 Vib (Bot)    8  0.150184D+01          0.176625          0.406694
 Vib (Bot)    9  0.129090D+01          0.110892          0.255339
 Vib (Bot)   10  0.127257D+01          0.104682          0.241038
 Vib (Bot)   11  0.948428D+00         -0.022995         -0.052949
 Vib (Bot)   12  0.869184D+00         -0.060888         -0.140200
 Vib (Bot)   13  0.822351D+00         -0.084943         -0.195588
 Vib (Bot)   14  0.794466D+00         -0.099925         -0.230085
 Vib (Bot)   15  0.735557D+00         -0.133384         -0.307128
 Vib (Bot)   16  0.719004D+00         -0.143269         -0.329889
 Vib (Bot)   17  0.614918D+00         -0.211183         -0.486267
 Vib (Bot)   18  0.509521D+00         -0.292838         -0.674284
 Vib (Bot)   19  0.475276D+00         -0.323054         -0.743859
 Vib (Bot)   20  0.466682D+00         -0.330979         -0.762108
 Vib (Bot)   21  0.371073D+00         -0.430541         -0.991357
 Vib (Bot)   22  0.359889D+00         -0.443831         -1.021959
 Vib (Bot)   23  0.297815D+00         -0.526053         -1.211282
 Vib (Bot)   24  0.288333D+00         -0.540106         -1.243640
 Vib (Bot)   25  0.285078D+00         -0.545036         -1.254993
 Vib (Bot)   26  0.277570D+00         -0.556627         -1.281681
 Vib (V=0)       0.615280D+07          6.789073         15.632418
 Vib (V=0)    1  0.915078D+01          0.961458          2.213839
 Vib (V=0)    2  0.687896D+01          0.837523          1.928467
 Vib (V=0)    3  0.400499D+01          0.602601          1.387541
 Vib (V=0)    4  0.382424D+01          0.582545          1.341360
 Vib (V=0)    5  0.288454D+01          0.460077          1.059366
 Vib (V=0)    6  0.256899D+01          0.409762          0.943511
 Vib (V=0)    7  0.244519D+01          0.388312          0.894121
 Vib (V=0)    8  0.208289D+01          0.318666          0.733755
 Vib (V=0)    9  0.188435D+01          0.275161          0.633582
 Vib (V=0)   10  0.186727D+01          0.271208          0.624479
 Vib (V=0)   11  0.157215D+01          0.196495          0.452447
 Vib (V=0)   12  0.150274D+01          0.176883          0.407288
 Vib (V=0)   13  0.146242D+01          0.165074          0.380096
 Vib (V=0)   14  0.143871D+01          0.157973          0.363747
 Vib (V=0)   15  0.138941D+01          0.142829          0.328876
 Vib (V=0)   16  0.137577D+01          0.138545          0.319011
 Vib (V=0)   17  0.129254D+01          0.111445          0.256611
 Vib (V=0)   18  0.121387D+01          0.084173          0.193814
 Vib (V=0)   19  0.118985D+01          0.075491          0.173824
 Vib (V=0)   20  0.118395D+01          0.073334          0.168859
 Vib (V=0)   21  0.112265D+01          0.050245          0.115693
 Vib (V=0)   22  0.111605D+01          0.047684          0.109798
 Vib (V=0)   23  0.108197D+01          0.034217          0.078787
 Vib (V=0)   24  0.107718D+01          0.032288          0.074346
 Vib (V=0)   25  0.107556D+01          0.031635          0.072842
 Vib (V=0)   26  0.107188D+01          0.030146          0.069413
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.297298D+07          6.473192         14.905075
 
                                                    Alanine_SS_Cis_Neu_CuCl_noPCM
                                                             IR Spectrum
 
     33      33 33       33333333                                    1111111111111111111111111111                                    
     99      66 65       22221111                                    88775555554444333322111100009988777766555544333322222211111     
     55      87 19       33334444                                    8522665500772177104399769976666688115365436588606643205530086632
     72      47 39       88219986                                    0550533292960842270732777329654031518500659960089469799769283034
 
     XX      XX XX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX      XX                                                      XXXX    XX  XXXX  XX  XX                XX    X                 
     XX                                                              XX      X   XXXX  XX  XX                XX                      
     XX                                                              XX      X     XX  XX   X                                        
      X                                                              XX            XX       X                                        
                                                                     XX             X       X                                        
                                                                     XX                     X                                        
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000092    0.000000015   -0.000000347
      2        6          -0.000000114   -0.000000233   -0.000000142
      3        1           0.000000197    0.000000066   -0.000000367
      4        1           0.000000144    0.000000082   -0.000000361
      5        1           0.000000186   -0.000000182   -0.000000546
      6        7           0.000000170   -0.000000455    0.000000580
      7        1           0.000000090    0.000000089    0.000000203
      8        1          -0.000000017    0.000000234    0.000000102
      9        6           0.000000264   -0.000000388   -0.000000018
     10        1          -0.000000030   -0.000000303   -0.000000105
     11        8          -0.000000055   -0.000000571   -0.000000324
     12        1           0.000000009   -0.000000642   -0.000000343
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005031 RMS     0.000000925
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Jul 24 12:01:08 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 19\\\@


 SLITHERY-DITHERY
 FRIEDRICH A. KEKULE
 DREAMT ON A BUS OF THINGS
 FREUD WOULD THINK KEEN.
 MOST OF THE TIME THEY WERE
 HERPETOLOGICAL
 BITING THEIR TAILS IN THE
 SHAPE OF BENZENE.
 Job cpu time:      12 days 20 hours 50 minutes  0.3 seconds.
 File lengths (MBytes):  RWF=   1112 Int=      0 D2E=      0 Chk=     18 Scr=      2
 Normal termination of Gaussian 09 at Sat Jul 24 12:01:09 2021.
